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

C27H30N2O5S — CID 11202740

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H30N2O5S/c1-33-25-16-11-20(18-26(25)34-2)19-29(24-10-6-7-17-28-27(24)30)35(31,32)23-14-12-22(13-15-23)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)
InChIKeyHVNPYZNBLOJAOL-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.23
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide (PubChem CID 11202740) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide
PubChem CID11202740
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H30N2O5S/c1-33-25-16-11-20(18-26(25)34-2)19-29(24-10-6-7-17-28-27(24)30)35(31,32)23-14-12-22(13-15-23)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)
InChIKeyHVNPYZNBLOJAOL-UHFFFAOYSA-N
XLogP4.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
CID 11237553
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]-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-[[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
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455060

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide (CID 11202740) is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide is COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide?
The InChIKey is HVNPYZNBLOJAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-33-25-16-11-20(18-26(25)34-2)19-29(24-10-6-7-17-28-27(24)30)35(31,32)23-14-12-22(13-15-23)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-phenylbenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide has a molecular weight of 494.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide is sourced from PubChem (CID 11202740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).