4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide

C20H31N3O3S — CID 154762149

IUPAC4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC3CNCCCC32)cc1
InChIInChI=1S/C20H31N3O3S/c1-20(2,3)22-27(25,26)17-10-8-15(9-11-17)19(24)23-13-5-6-16-14-21-12-4-7-18(16)23/h8-11,16,18,21-22H,4-7,12-14H2,1-3H3
InChIKeyFDQAYHYPVCPKQO-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.37
Rot. Bonds3

About 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide

4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide (PubChem CID 154762149) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide
PubChem CID154762149
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC3CNCCCC32)cc1
InChIInChI=1S/C20H31N3O3S/c1-20(2,3)22-27(25,26)17-10-8-15(9-11-17)19(24)23-13-5-6-16-14-21-12-4-7-18(16)23/h8-11,16,18,21-22H,4-7,12-14H2,1-3H3
InChIKeyFDQAYHYPVCPKQO-UHFFFAOYSA-N
XLogP2.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide with MolForge

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Related Compounds

(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364995
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
N-tert-butyl-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 51165544
(4-hydroxy-3-methylphenyl)-(2-piperidin-3-ylpyrrolidin-1-yl)methanone
CID 107675736
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-N-methoxybenzenesulfonamide
CID 97195759
N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
2,2-dimethyl-1-(2-piperidin-3-ylpyrrolidin-1-yl)propan-1-one
CID 60978516
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N-cyclobutylbenzenesulfonamide
CID 70770029
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
4-(tert-butylsulfamoyl)-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119555746

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide (CID 154762149) is 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC3CNCCCC32)cc1.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide?
The InChIKey is FDQAYHYPVCPKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-20(2,3)22-27(25,26)17-10-8-15(9-11-17)19(24)23-13-5-6-16-14-21-12-4-7-18(16)23/h8-11,16,18,21-22H,4-7,12-14H2,1-3H3.
What are the key properties of 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide?
4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide has a molecular weight of 393.55 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 154762149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).