1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide

C21H20ClN3O4S — CID 90894543

IUPAC1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)C1CC(S(=O)(=O)Cc2ccccc2Cl)CN1C(=O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4S/c22-18-9-5-4-8-16(18)14-30(28,29)17-12-19(20(26)24-11-10-23)25(13-17)21(27)15-6-2-1-3-7-15/h1-9,17,19H,11-14H2,(H,24,26)
InChIKeyQBCMJPWIMUTWSY-UHFFFAOYSA-N
MW445.93 g/mol
LogP2.18
Rot. Bonds6

About 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide

1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide (PubChem CID 90894543) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide
PubChem CID90894543
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)C1CC(S(=O)(=O)Cc2ccccc2Cl)CN1C(=O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4S/c22-18-9-5-4-8-16(18)14-30(28,29)17-12-19(20(26)24-11-10-23)25(13-17)21(27)15-6-2-1-3-7-15/h1-9,17,19H,11-14H2,(H,24,26)
InChIKeyQBCMJPWIMUTWSY-UHFFFAOYSA-N
XLogP2.18
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide (CID 90894543) is 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide is N#CCNC(=O)C1CC(S(=O)(=O)Cc2ccccc2Cl)CN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide?
The InChIKey is QBCMJPWIMUTWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c22-18-9-5-4-8-16(18)14-30(28,29)17-12-19(20(26)24-11-10-23)25(13-17)21(27)15-6-2-1-3-7-15/h1-9,17,19H,11-14H2,(H,24,26).
What are the key properties of 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide?
1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90894543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).