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

C21H25ClN2O5S — CID 18455060

IUPAC4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H25ClN2O5S/c1-28-17-9-6-15(20(13-17)29-2)14-24(19-5-3-4-12-23-21(19)25)30(26,27)18-10-7-16(22)8-11-18/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,23,25)
InChIKeyDPDNIGFMVMPOOW-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.22
Rot. Bonds7

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

4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 18455060) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID18455060
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H25ClN2O5S/c1-28-17-9-6-15(20(13-17)29-2)14-24(19-5-3-4-12-23-21(19)25)30(26,27)18-10-7-16(22)8-11-18/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,23,25)
InChIKeyDPDNIGFMVMPOOW-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 11561265
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491282
4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384
4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 68625318
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455066
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455134
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455162

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 18455060) is 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is DPDNIGFMVMPOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-28-17-9-6-15(20(13-17)29-2)14-24(19-5-3-4-12-23-21(19)25)30(26,27)18-10-7-16(22)8-11-18/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,23,25).
What are the key properties of 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 452.96 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 18455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).