N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide

C19H31N3O3S — CID 119640716

IUPACN-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
SMILESCCC(N)(CC)CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H31N3O3S/c1-3-19(20,4-2)15-21-18(23)16-10-9-11-17(14-16)26(24,25)22-12-7-5-6-8-13-22/h9-11,14H,3-8,12-13,15,20H2,1-2H3,(H,21,23)
InChIKeyYENQOCRVYUJUEL-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.50
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide

N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide (PubChem CID 119640716) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
PubChem CID119640716
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC NameN-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
SMILESCCC(N)(CC)CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H31N3O3S/c1-3-19(20,4-2)15-21-18(23)16-10-9-11-17(14-16)26(24,25)22-12-7-5-6-8-13-22/h9-11,14H,3-8,12-13,15,20H2,1-2H3,(H,21,23)
InChIKeyYENQOCRVYUJUEL-UHFFFAOYSA-N
XLogP2.50
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119250284
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-(3-amino-2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119996017
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
N-(3-aminobutyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119498558
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide (CID 119640716) is N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide is CCC(N)(CC)CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide?
The InChIKey is YENQOCRVYUJUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-3-19(20,4-2)15-21-18(23)16-10-9-11-17(14-16)26(24,25)22-12-7-5-6-8-13-22/h9-11,14H,3-8,12-13,15,20H2,1-2H3,(H,21,23).
What are the key properties of N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide?
N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide has a molecular weight of 381.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide is sourced from PubChem (CID 119640716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).