N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide

C23H30N2O3S — CID 7929786

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H30N2O3S/c1-23(2,3)19-13-11-18(12-14-19)22(26)24-20-9-8-10-21(17-20)29(27,28)25-15-6-4-5-7-16-25/h8-14,17H,4-7,15-16H2,1-3H3,(H,24,26)
InChIKeyFQZCLNODQOTCLI-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.80
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide (PubChem CID 7929786) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
PubChem CID7929786
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H30N2O3S/c1-23(2,3)19-13-11-18(12-14-19)22(26)24-20-9-8-10-21(17-20)29(27,28)25-15-6-4-5-7-16-25/h8-14,17H,4-7,15-16H2,1-3H3,(H,24,26)
InChIKeyFQZCLNODQOTCLI-UHFFFAOYSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38009333
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 166192033
(3S)-1-(benzenesulfonyl)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 100660090
4-[(4-methylphenyl)sulfamoyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3291501
4-chloro-3-(dimethylsulfamoyl)-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26251939
4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 992235
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide (CID 7929786) is N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide?
The InChIKey is FQZCLNODQOTCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-23(2,3)19-13-11-18(12-14-19)22(26)24-20-9-8-10-21(17-20)29(27,28)25-15-6-4-5-7-16-25/h8-14,17H,4-7,15-16H2,1-3H3,(H,24,26).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 414.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 7929786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).