4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide

C21H23ClN2O3S — CID 69475560

IUPAC4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide
SMILESO=C1NCCCCC1N(CC=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c22-18-11-13-19(14-12-18)28(26,27)24(20-10-4-5-15-23-21(20)25)16-6-9-17-7-2-1-3-8-17/h1-3,6-9,11-14,20H,4-5,10,15-16H2,(H,23,25)
InChIKeyBQNJYUKVLMVCKC-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.71
Rot. Bonds6

About 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide

4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide (PubChem CID 69475560) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide
PubChem CID69475560
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide
SMILESO=C1NCCCCC1N(CC=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O3S/c22-18-11-13-19(14-12-18)28(26,27)24(20-10-4-5-15-23-21(20)25)16-6-9-17-7-2-1-3-8-17/h1-3,6-9,11-14,20H,4-5,10,15-16H2,(H,23,25)
InChIKeyBQNJYUKVLMVCKC-UHFFFAOYSA-N
XLogP3.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide (CID 69475560) is 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide is O=C1NCCCCC1N(CC=Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide?
The InChIKey is BQNJYUKVLMVCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c22-18-11-13-19(14-12-18)28(26,27)24(20-10-4-5-15-23-21(20)25)16-6-9-17-7-2-1-3-8-17/h1-3,6-9,11-14,20H,4-5,10,15-16H2,(H,23,25).
What are the key properties of 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide?
4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-oxoazepan-3-yl)-N-(3-phenylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 69475560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).