dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide

C60H75BrK2N4O11S2 — CID 159582215

IUPACdipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESBrCCc1ccccc1.CC(C)(C)OC(=O)N1CCCC(CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)C1.CS(=O)(=O)N(CC1CCCN(CCc2ccccc2)C1)c1ccccc1Oc1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C27H32N2O3S.C24H32N2O5S.C8H9Br.CH2O3.2K.H/c1-33(30,31)29(26-16-8-9-17-27(26)32-25-14-6-3-7-15-25)22-24-13-10-19-28(21-24)20-18-23-11-4-2-5-12-23;1-24(2,3)31-23(27)25-16-10-11-19(17-25)18-26(32(4,28)29)21-14-8-9-15-22(21)30-20-12-6-5-7-13-20;9-7-6-8-4-2-1-3-5-8;2-1-4-3;;;/h2-9,11-12,14-17,24H,10,13,18-22H2,1H3;5-9,12-15,19H,10-11,16-18H2,1-4H3;1-5H,6-7H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyUEDXXJZCVZXMCT-UHFFFAOYSA-M
MW1250.51 g/mol
LogP5.27
Rot. Bonds18

About dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide

dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 159582215) has the molecular formula C60H75BrK2N4O11S2 and a molecular weight of 1250.51 g/mol. Its IUPAC name is dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Namedipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide
PubChem CID159582215
Molecular FormulaC60H75BrK2N4O11S2
Molecular Weight1250.51 g/mol
Exact Mass1248.33
IUPAC Namedipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESBrCCc1ccccc1.CC(C)(C)OC(=O)N1CCCC(CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)C1.CS(=O)(=O)N(CC1CCCN(CCc2ccccc2)C1)c1ccccc1Oc1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C27H32N2O3S.C24H32N2O5S.C8H9Br.CH2O3.2K.H/c1-33(30,31)29(26-16-8-9-17-27(26)32-25-14-6-3-7-15-25)22-24-13-10-19-28(21-24)20-18-23-11-4-2-5-12-23;1-24(2,3)31-23(27)25-16-10-11-19(17-25)18-26(32(4,28)29)21-14-8-9-15-22(21)30-20-12-6-5-7-13-20;9-7-6-8-4-2-1-3-5-8;2-1-4-3;;;/h2-9,11-12,14-17,24H,10,13,18-22H2,1H3;5-9,12-15,19H,10-11,16-18H2,1-4H3;1-5H,6-7H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyUEDXXJZCVZXMCT-UHFFFAOYSA-M
XLogP5.27
TPSA175.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride
CID 157223947
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 145297046
tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 75451802
tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 124856910
tert-butyl (3R)-3-[[(5-bromothiophen-2-yl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167385
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-[[[(2S)-2-amino-4-methylpentanoyl]-phenylmethoxycarbonylamino]methyl]piperidine-1-carboxylate
CID 90700069
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 21060097

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide (CID 159582215) is dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide is BrCCc1ccccc1.CC(C)(C)OC(=O)N1CCCC(CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)C1.CS(=O)(=O)N(CC1CCCN(CCc2ccccc2)C1)c1ccccc1Oc1ccccc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is UEDXXJZCVZXMCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N2O3S.C24H32N2O5S.C8H9Br.CH2O3.2K.H/c1-33(30,31)29(26-16-8-9-17-27(26)32-25-14-6-3-7-15-25)22-24-13-10-19-28(21-24)20-18-23-11-4-2-5-12-23;1-24(2,3)31-23(27)25-16-10-11-19(17-25)18-26(32(4,28)29)21-14-8-9-15-22(21)30-20-12-6-5-7-13-20;9-7-6-8-4-2-1-3-5-8;2-1-4-3;;;/h2-9,11-12,14-17,24H,10,13,18-22H2,1H3;5-9,12-15,19H,10-11,16-18H2,1-4H3;1-5H,6-7H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide?
dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 1250.51 g/mol, XLogP of 5.27, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 159582215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).