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

C27H30N2O6S — CID 11237553

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H30N2O6S/c1-33-25-16-11-20(18-26(25)34-2)19-29(24-10-6-7-17-28-27(24)30)36(31,32)23-14-12-22(13-15-23)35-21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,6-7,10,17,19H2,1-2H3,(H,28,30)
InChIKeyPGWCXXFBHBKYMU-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.36
Rot. Bonds9

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

N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide (PubChem CID 11237553) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
PubChem CID11237553
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H30N2O6S/c1-33-25-16-11-20(18-26(25)34-2)19-29(24-10-6-7-17-28-27(24)30)36(31,32)23-14-12-22(13-15-23)35-21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,6-7,10,17,19H2,1-2H3,(H,28,30)
InChIKeyPGWCXXFBHBKYMU-UHFFFAOYSA-N
XLogP4.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide
CID 11202740
methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
CID 11420739
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11155557
4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11691584
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 162198980
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455060
N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)-6-phenoxypyridine-3-sulfonamide
CID 11584570
4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455131
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455134
N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 11504143

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide (CID 11237553) is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide is COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide?
The InChIKey is PGWCXXFBHBKYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-33-25-16-11-20(18-26(25)34-2)19-29(24-10-6-7-17-28-27(24)30)36(31,32)23-14-12-22(13-15-23)35-21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,6-7,10,17,19H2,1-2H3,(H,28,30).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide has a molecular weight of 510.61 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 11237553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).