N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide

C23H21ClN2O3S — CID 90595119

IUPACN-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H21ClN2O3S/c24-19-11-13-20(14-12-19)30(28,29)21-15-26(16-21)23(27)25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,25,27)
InChIKeyFBMRAGFOCMOVER-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.30
Rot. Bonds5

About N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide

N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide (PubChem CID 90595119) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
PubChem CID90595119
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H21ClN2O3S/c24-19-11-13-20(14-12-19)30(28,29)21-15-26(16-21)23(27)25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,25,27)
InChIKeyFBMRAGFOCMOVER-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
The IUPAC name of N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide (CID 90595119) is N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
The canonical SMILES for N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
The InChIKey is FBMRAGFOCMOVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c24-19-11-13-20(14-12-19)30(28,29)21-15-26(16-21)23(27)25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,25,27).
What are the key properties of N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide?
N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide has a molecular weight of 440.95 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide is sourced from PubChem (CID 90595119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).