N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide

C20H33N3O3S — CID 30942643

IUPACN-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCCCN2CCCCCC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-20(2,3)22-27(25,26)18-11-9-17(10-12-18)19(24)21-13-8-16-23-14-6-4-5-7-15-23/h9-12,22H,4-8,13-16H2,1-3H3,(H,21,24)
InChIKeyVFCWYYIIAMEXNO-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.76
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide

N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide (PubChem CID 30942643) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide
PubChem CID30942643
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCCCN2CCCCCC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-20(2,3)22-27(25,26)18-11-9-17(10-12-18)19(24)21-13-8-16-23-14-6-4-5-7-15-23/h9-12,22H,4-8,13-16H2,1-3H3,(H,21,24)
InChIKeyVFCWYYIIAMEXNO-UHFFFAOYSA-N
XLogP2.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-yl)propyl]-4-(cyclopropylsulfamoyl)benzamide
CID 30942685
N-(3-aminopropyl)-4-(tert-butylsulfamoyl)benzamide
CID 119405530
6-[[4-(tert-butylsulfamoyl)benzoyl]amino]hexanoic acid
CID 119219755
4-(tert-butylsulfamoyl)-N-[2-(ethylamino)ethyl]benzamide
CID 119505424
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-(ethylsulfamoyl)benzamide
CID 55660382
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289
4-(dimethylamino)-N-(4-piperidin-1-ylbutyl)benzamide
CID 110444431
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
N-[2-(azepan-1-yl)ethyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 37295302
1-tert-butyl-N-(3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 51085868
4-(piperidin-1-ylsulfonylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28566921

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide (CID 30942643) is N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCCCN2CCCCCC2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide?
The InChIKey is VFCWYYIIAMEXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-20(2,3)22-27(25,26)18-11-9-17(10-12-18)19(24)21-13-8-16-23-14-6-4-5-7-15-23/h9-12,22H,4-8,13-16H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide?
N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide has a molecular weight of 395.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide is sourced from PubChem (CID 30942643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).