N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol

C27H46N4O5S — CID 143632212

IUPACN-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol
SMILESCOc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)C2CCCCC2)c(C)c1.OCCN1CCCC1
InChIInChI=1S/C21H33N3O4S.C6H13NO/c1-15-11-18(28-5)12-16(2)21(15)29(27)23(3)14-19(25)22-13-20(26)24(4)17-9-7-6-8-10-17;8-6-5-7-3-1-2-4-7/h11-12,17H,6-10,13-14H2,1-5H3,(H,22,25);8H,1-6H2
InChIKeyGCGMHJJMOSFYMC-UHFFFAOYSA-N
MW538.76 g/mol
LogP2.25
Rot. Bonds10

About N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol

N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol (PubChem CID 143632212) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol
PubChem CID143632212
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC NameN-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol
SMILESCOc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)C2CCCCC2)c(C)c1.OCCN1CCCC1
InChIInChI=1S/C21H33N3O4S.C6H13NO/c1-15-11-18(28-5)12-16(2)21(15)29(27)23(3)14-19(25)22-13-20(26)24(4)17-9-7-6-8-10-17;8-6-5-7-3-1-2-4-7/h11-12,17H,6-10,13-14H2,1-5H3,(H,22,25);8H,1-6H2
InChIKeyGCGMHJJMOSFYMC-UHFFFAOYSA-N
XLogP2.25
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632213
N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632202
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 143632251
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine
CID 143761921
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
CID 143632122
4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide
CID 143749577
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632185
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
CID 59598033
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide
CID 143761818
N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632261

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol?
The IUPAC name of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol (CID 143632212) is N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol.
What is the SMILES notation for N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol?
The canonical SMILES for N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol is COc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)C2CCCCC2)c(C)c1.OCCN1CCCC1.
What is the InChIKey of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol?
The InChIKey is GCGMHJJMOSFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S.C6H13NO/c1-15-11-18(28-5)12-16(2)21(15)29(27)23(3)14-19(25)22-13-20(26)24(4)17-9-7-6-8-10-17;8-6-5-7-3-1-2-4-7/h11-12,17H,6-10,13-14H2,1-5H3,(H,22,25);8H,1-6H2.
What are the key properties of N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol?
N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol has a molecular weight of 538.76 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 143632212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).