4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide

C22H22ClN3O3S — CID 54580712

IUPAC4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3S/c23-18-8-10-19(11-9-18)30(28,29)26(21-7-3-4-12-24-22(21)27)15-16-13-17-5-1-2-6-20(17)25-14-16/h1-2,5-6,8-11,13-14,21H,3-4,7,12,15H2,(H,24,27)/t21-/m1/s1
InChIKeyJBGTZPCILJKSQW-OAQYLSRUSA-N
MW443.96 g/mol
LogP3.75
Rot. Bonds5

About 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide

4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide (PubChem CID 54580712) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide
PubChem CID54580712
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3S/c23-18-8-10-19(11-9-18)30(28,29)26(21-7-3-4-12-24-22(21)27)15-16-13-17-5-1-2-6-20(17)25-14-16/h1-2,5-6,8-11,13-14,21H,3-4,7,12,15H2,(H,24,27)/t21-/m1/s1
InChIKeyJBGTZPCILJKSQW-OAQYLSRUSA-N
XLogP3.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide (CID 54580712) is 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide?
The InChIKey is JBGTZPCILJKSQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-18-8-10-19(11-9-18)30(28,29)26(21-7-3-4-12-24-22(21)27)15-16-13-17-5-1-2-6-20(17)25-14-16/h1-2,5-6,8-11,13-14,21H,3-4,7,12,15H2,(H,24,27)/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide?
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide has a molecular weight of 443.96 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(quinolin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54580712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).