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

C20H23ClN2O4S — CID 11430149

IUPAC4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-17-9-5-15(6-10-17)14-23(19-4-2-3-13-22-20(19)24)28(25,26)18-11-7-16(21)8-12-18/h5-12,19H,2-4,13-14H2,1H3,(H,22,24)
InChIKeyCTFWPCUEANDSTG-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.21
Rot. Bonds6

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

4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 11430149) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID11430149
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-17-9-5-15(6-10-17)14-23(19-4-2-3-13-22-20(19)24)28(25,26)18-11-7-16(21)8-12-18/h5-12,19H,2-4,13-14H2,1H3,(H,22,24)
InChIKeyCTFWPCUEANDSTG-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 11430149) is 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is CTFWPCUEANDSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-27-17-9-5-15(6-10-17)14-23(19-4-2-3-13-22-20(19)24)28(25,26)18-11-7-16(21)8-12-18/h5-12,19H,2-4,13-14H2,1H3,(H,22,24).
What are the key properties of 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 422.93 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 11430149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).