(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide

C20H29ClN2O3S — CID 11654523

IUPAC(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCC2)C1
InChIInChI=1S/C20H29ClN2O3S/c1-15-18(21)11-6-12-19(15)27(25,26)23-13-7-8-16(14-23)20(24)22-17-9-4-2-3-5-10-17/h6,11-12,16-17H,2-5,7-10,13-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyZLPRPBUYUNTRAJ-INIZCTEOSA-N
MW412.98 g/mol
LogP3.89
Rot. Bonds4

About (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide (PubChem CID 11654523) has the molecular formula C20H29ClN2O3S and a molecular weight of 412.98 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide
PubChem CID11654523
Molecular FormulaC20H29ClN2O3S
Molecular Weight412.98 g/mol
Exact Mass412.16
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCC2)C1
InChIInChI=1S/C20H29ClN2O3S/c1-15-18(21)11-6-12-19(15)27(25,26)23-13-7-8-16(14-23)20(24)22-17-9-4-2-3-5-10-17/h6,11-12,16-17H,2-5,7-10,13-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyZLPRPBUYUNTRAJ-INIZCTEOSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-((3-Chloro-2-methylphenyl)sulfonyl)-N-cyclohexylpiperidine-3-carboxamide
CID 11538562
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
CID 71453048
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
CID 90643790
3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cycloheptyl-3-methylbutanamide
CID 54754864
N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 54755452
N-(2-adamantyl)-2-[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclopropyl]acetamide
CID 54755700
(3S)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide
CID 70650743
3-[(3-chloro-2-methylphenyl)sulfonylamino]-N-cyclohexyl-3-methylbutanamide
CID 70650937
(3R)-N-(2-adamantyl)-3-[(3-chloro-2-methylphenyl)sulfonylamino]butanamide
CID 70650942
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
CID 71456570
1-(3-Chloro-4-methyl-benzenesulfonyl)-piperidine-4-carboxylic acid cyclopentylamide
CID 1081036
Cyclohexanecarboxylic acid [1-(4-chloro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 1241283

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide (CID 11654523) is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCC2)C1.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide?
The InChIKey is ZLPRPBUYUNTRAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29ClN2O3S/c1-15-18(21)11-6-12-19(15)27(25,26)23-13-7-8-16(14-23)20(24)22-17-9-4-2-3-5-10-17/h6,11-12,16-17H,2-5,7-10,13-14H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide?
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide has a molecular weight of 412.98 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide is sourced from PubChem (CID 11654523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).