2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide

C20H29ClN2O3S — CID 52883797

IUPAC2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
SMILESCC1CCC(NS(=O)(=O)CC(=O)N2CCC[C@@H]2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O3S/c1-15-8-10-17(11-9-15)22-27(25,26)14-20(24)23-12-4-6-18(23)13-16-5-2-3-7-19(16)21/h2-3,5,7,15,17-18,22H,4,6,8-14H2,1H3/t15?,17?,18-/m1/s1
InChIKeyNREHKEKSOCHTMA-VMWRSERWSA-N
MW412.98 g/mol
LogP3.37
Rot. Bonds6

About 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide

2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide (PubChem CID 52883797) has the molecular formula C20H29ClN2O3S and a molecular weight of 412.98 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
PubChem CID52883797
Molecular FormulaC20H29ClN2O3S
Molecular Weight412.98 g/mol
Exact Mass412.16
IUPAC Name2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
SMILESCC1CCC(NS(=O)(=O)CC(=O)N2CCC[C@@H]2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O3S/c1-15-8-10-17(11-9-15)22-27(25,26)14-20(24)23-12-4-6-18(23)13-16-5-2-3-7-19(16)21/h2-3,5,7,15,17-18,22H,4,6,8-14H2,1H3/t15?,17?,18-/m1/s1
InChIKeyNREHKEKSOCHTMA-VMWRSERWSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
The IUPAC name of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide (CID 52883797) is 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide.
What is the SMILES notation for 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
The canonical SMILES for 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide is CC1CCC(NS(=O)(=O)CC(=O)N2CCC[C@@H]2Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
The InChIKey is NREHKEKSOCHTMA-VMWRSERWSA-N. The full InChI is InChI=1S/C20H29ClN2O3S/c1-15-8-10-17(11-9-15)22-27(25,26)14-20(24)23-12-4-6-18(23)13-16-5-2-3-7-19(16)21/h2-3,5,7,15,17-18,22H,4,6,8-14H2,1H3/t15?,17?,18-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide has a molecular weight of 412.98 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide is sourced from PubChem (CID 52883797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).