N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

C19H22ClN3O4S — CID 166197839

IUPACN-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C19H22ClN3O4S/c20-16-11-15(9-8-14(16)12-21)28(26,27)22-18(24)17-7-4-10-23(17)19(25)13-5-2-1-3-6-13/h8-9,11,13,17H,1-7,10H2,(H,22,24)
InChIKeyWXTUNIPHEZJCSK-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.59
Rot. Bonds4

About N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 166197839) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID166197839
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC NameN-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1Cl
InChIInChI=1S/C19H22ClN3O4S/c20-16-11-15(9-8-14(16)12-21)28(26,27)22-18(24)17-7-4-10-23(17)19(25)13-5-2-1-3-6-13/h8-9,11,13,17H,1-7,10H2,(H,22,24)
InChIKeyWXTUNIPHEZJCSK-UHFFFAOYSA-N
XLogP2.59
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (CID 166197839) is N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is N#Cc1ccc(S(=O)(=O)NC(=O)C2CCCN2C(=O)C2CCCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is WXTUNIPHEZJCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c20-16-11-15(9-8-14(16)12-21)28(26,27)22-18(24)17-7-4-10-23(17)19(25)13-5-2-1-3-6-13/h8-9,11,13,17H,1-7,10H2,(H,22,24).
What are the key properties of N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 423.92 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)sulfonyl-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166197839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).