4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C20H20ClN3O3S — CID 18455066

IUPAC4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESN#Cc1ccccc1CN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O3S/c21-17-8-10-18(11-9-17)28(26,27)24(19-7-3-4-12-23-20(19)25)14-16-6-2-1-5-15(16)13-22/h1-2,5-6,8-11,19H,3-4,7,12,14H2,(H,23,25)
InChIKeyYJGDUFJWNVZNJR-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.07
Rot. Bonds5

About 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 18455066) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID18455066
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESN#Cc1ccccc1CN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O3S/c21-17-8-10-18(11-9-17)28(26,27)24(19-7-3-4-12-23-20(19)25)14-16-6-2-1-5-15(16)13-22/h1-2,5-6,8-11,19H,3-4,7,12,14H2,(H,23,25)
InChIKeyYJGDUFJWNVZNJR-UHFFFAOYSA-N
XLogP3.07
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 18455066) is 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is N#Cc1ccccc1CN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is YJGDUFJWNVZNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-17-8-10-18(11-9-17)28(26,27)24(19-7-3-4-12-23-20(19)25)14-16-6-2-1-5-15(16)13-22/h1-2,5-6,8-11,19H,3-4,7,12,14H2,(H,23,25).
What are the key properties of 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 18455066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).