4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

C19H22ClN3O5S — CID 75299727

IUPAC4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CC1C(=O)N1CCOCC1
InChIInChI=1S/C19H22ClN3O5S/c20-16-3-1-2-4-17(16)29(26,27)13-11-14(18(24)22-6-5-21)15(12-13)19(25)23-7-9-28-10-8-23/h1-4,13-15H,6-12H2,(H,22,24)
InChIKeyOHLPDKKKTKKBGK-UHFFFAOYSA-N
MW439.92 g/mol
LogP1.01
Rot. Bonds5

About 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (PubChem CID 75299727) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
PubChem CID75299727
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CC1C(=O)N1CCOCC1
InChIInChI=1S/C19H22ClN3O5S/c20-16-3-1-2-4-17(16)29(26,27)13-11-14(18(24)22-6-5-21)15(12-13)19(25)23-7-9-28-10-8-23/h1-4,13-15H,6-12H2,(H,22,24)
InChIKeyOHLPDKKKTKKBGK-UHFFFAOYSA-N
XLogP1.01
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (CID 75299727) is 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is N#CCNC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CC1C(=O)N1CCOCC1.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The InChIKey is OHLPDKKKTKKBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c20-16-3-1-2-4-17(16)29(26,27)13-11-14(18(24)22-6-5-21)15(12-13)19(25)23-7-9-28-10-8-23/h1-4,13-15H,6-12H2,(H,22,24).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide has a molecular weight of 439.92 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 75299727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).