N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide

C21H26N2O5S — CID 51556740

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1OC
InChIInChI=1S/C21H26N2O5S/c1-27-19-9-7-8-18(20(19)28-2)21(24)22-16-10-12-17(13-11-16)29(25,26)23-14-5-3-4-6-15-23/h7-13H,3-6,14-15H2,1-2H3,(H,22,24)
InChIKeyFLNPFIIJLQSMTB-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.52
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide (PubChem CID 51556740) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide
PubChem CID51556740
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1OC
InChIInChI=1S/C21H26N2O5S/c1-27-19-9-7-8-18(20(19)28-2)21(24)22-16-10-12-17(13-11-16)29(25,26)23-14-5-3-4-6-15-23/h7-13H,3-6,14-15H2,1-2H3,(H,22,24)
InChIKeyFLNPFIIJLQSMTB-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethoxy)-3-methoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 55342317
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate
CID 42962825
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008
4-chloro-2-methoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 60594030
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dichloro-4-methoxybenzamide
CID 1296808
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 4945392
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17319627
2-propoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 4947884

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide (CID 51556740) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1OC.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide?
The InChIKey is FLNPFIIJLQSMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-19-9-7-8-18(20(19)28-2)21(24)22-16-10-12-17(13-11-16)29(25,26)23-14-5-3-4-6-15-23/h7-13H,3-6,14-15H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide has a molecular weight of 418.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 51556740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).