2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane

C69H101Cl3FN7O7S2 — CID 160505519

IUPAC2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane
SMILESCC(C)c1ccc(C(=O)N(C)C)c(Cl)c1.CC(C)c1ccc(C(=O)N2CCNCC2)c(Cl)c1.CC(C)c1ccc(OC2CCN(C)CC2)c(F)c1.CC(C)c1ccc(S(C)=O)nc1.CCN1CCN(C(=O)c2ccc(C(C)C)cc2Cl)CC1.CCS(C)(=O)=O
InChIInChI=1S/C16H23ClN2O.C15H22FNO.C14H19ClN2O.C12H16ClNO.C9H13NOS.C3H8O2S/c1-4-18-7-9-19(10-8-18)16(20)14-6-5-13(12(2)3)11-15(14)17;1-11(2)12-4-5-15(14(16)10-12)18-13-6-8-17(3)9-7-13;1-10(2)11-3-4-12(13(15)9-11)14(18)17-7-5-16-6-8-17;1-8(2)9-5-6-10(11(13)7-9)12(15)14(3)4;1-7(2)8-4-5-9(10-6-8)12(3)11;1-3-6(2,4)5/h5-6,11-12H,4,7-10H2,1-3H3;4-5,10-11,13H,6-9H2,1-3H3;3-4,9-10,16H,5-8H2,1-2H3;5-8H,1-4H3;4-7H,1-3H3;3H2,1-2H3
InChIKeyQSIPPIIPBWIFCP-UHFFFAOYSA-N
MW1330.10 g/mol
LogP14.33
Rot. Bonds13

About 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane

2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane (PubChem CID 160505519) has the molecular formula C69H101Cl3FN7O7S2 and a molecular weight of 1330.10 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane
PubChem CID160505519
Molecular FormulaC69H101Cl3FN7O7S2
Molecular Weight1330.10 g/mol
Exact Mass1327.63
IUPAC Name2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane
SMILESCC(C)c1ccc(C(=O)N(C)C)c(Cl)c1.CC(C)c1ccc(C(=O)N2CCNCC2)c(Cl)c1.CC(C)c1ccc(OC2CCN(C)CC2)c(F)c1.CC(C)c1ccc(S(C)=O)nc1.CCN1CCN(C(=O)c2ccc(C(C)C)cc2Cl)CC1.CCS(C)(=O)=O
InChIInChI=1S/C16H23ClN2O.C15H22FNO.C14H19ClN2O.C12H16ClNO.C9H13NOS.C3H8O2S/c1-4-18-7-9-19(10-8-18)16(20)14-6-5-13(12(2)3)11-15(14)17;1-11(2)12-4-5-15(14(16)10-12)18-13-6-8-17(3)9-7-13;1-10(2)11-3-4-12(13(15)9-11)14(18)17-7-5-16-6-8-17;1-8(2)9-5-6-10(11(13)7-9)12(15)14(3)4;1-7(2)8-4-5-9(10-6-8)12(3)11;1-3-6(2,4)5/h5-6,11-12H,4,7-10H2,1-3H3;4-5,10-11,13H,6-9H2,1-3H3;3-4,9-10,16H,5-8H2,1-2H3;5-8H,1-4H3;4-7H,1-3H3;3H2,1-2H3
InChIKeyQSIPPIIPBWIFCP-UHFFFAOYSA-N
XLogP14.33
TPSA152.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.10
LogP ≤ 514.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane with MolForge

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Related Compounds

bis(6-(1-benzylpiperidin-4-yl)oxy-2H-isoquinolin-1-one);6-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 157733810
bis(6-(1-benzylpiperidin-4-yl)oxy-4-ethyl-2H-isoquinolin-1-one);6-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]oxy-4-ethyl-2H-isoquinolin-1-one;6-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-4-ethyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-4-ethyl-2H-isoquinolin-1-one;bis(4-ethyl-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one);4-ethyl-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;4-ethyl-6-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 159559429
6-(1-benzylpiperidin-4-yl)oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-5-fluoro-4-methyl-2H-isoquinolin-1-one;5-fluoro-6-[1-[[5-fluoro-2-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]piperidin-4-yl]oxy-4-methyl-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;5-fluoro-4-methyl-6-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 160677755
2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;3-methoxy-4-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzamide;2-methylsulfinyl-5-propan-2-ylpyridine
CID 160422190
2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;1-[2-(2-fluoro-4-propan-2-ylphenoxy)ethyl]-4-methylpiperazine;4-[2-(2-fluoro-4-propan-2-ylphenoxy)ethyl]morpholine;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;4-[2-(2-methoxy-4-propan-2-ylphenoxy)ethyl]morpholine;2-methylsulfinyl-5-propan-2-ylpyridine
CID 161441087
2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine
CID 162245688

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane?
The IUPAC name of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane (CID 160505519) is 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane is CC(C)c1ccc(C(=O)N(C)C)c(Cl)c1.CC(C)c1ccc(C(=O)N2CCNCC2)c(Cl)c1.CC(C)c1ccc(OC2CCN(C)CC2)c(F)c1.CC(C)c1ccc(S(C)=O)nc1.CCN1CCN(C(=O)c2ccc(C(C)C)cc2Cl)CC1.CCS(C)(=O)=O.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane?
The InChIKey is QSIPPIIPBWIFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O.C15H22FNO.C14H19ClN2O.C12H16ClNO.C9H13NOS.C3H8O2S/c1-4-18-7-9-19(10-8-18)16(20)14-6-5-13(12(2)3)11-15(14)17;1-11(2)12-4-5-15(14(16)10-12)18-13-6-8-17(3)9-7-13;1-10(2)11-3-4-12(13(15)9-11)14(18)17-7-5-16-6-8-17;1-8(2)9-5-6-10(11(13)7-9)12(15)14(3)4;1-7(2)8-4-5-9(10-6-8)12(3)11;1-3-6(2,4)5/h5-6,11-12H,4,7-10H2,1-3H3;4-5,10-11,13H,6-9H2,1-3H3;3-4,9-10,16H,5-8H2,1-2H3;5-8H,1-4H3;4-7H,1-3H3;3H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane?
2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane has a molecular weight of 1330.10 g/mol, XLogP of 14.33, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfonylethane is sourced from PubChem (CID 160505519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).