N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride

C19H24ClN3O3S — CID 119422102

IUPACN-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
SMILESCl.Nc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H23N3O3S.ClH/c20-17-10-3-4-11-18(17)21-19(23)15-8-7-9-16(14-15)26(24,25)22-12-5-1-2-6-13-22;/h3-4,7-11,14H,1-2,5-6,12-13,20H2,(H,21,23);1H
InChIKeyIOYBOYUDDXDTNM-UHFFFAOYSA-N
MW409.94 g/mol
LogP3.51
Rot. Bonds4

About N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride

N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride (PubChem CID 119422102) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
PubChem CID119422102
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC NameN-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
SMILESCl.Nc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H23N3O3S.ClH/c20-17-10-3-4-11-18(17)21-19(23)15-8-7-9-16(14-15)26(24,25)22-12-5-1-2-6-13-22;/h3-4,7-11,14H,1-2,5-6,12-13,20H2,(H,21,23);1H
InChIKeyIOYBOYUDDXDTNM-UHFFFAOYSA-N
XLogP3.51
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(2-phenylphenyl)benzamide
CID 26727547
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 118695530
3-piperidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2329024
N-(2-tert-butylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 7688667
3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 24525410
2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 4094310
N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688908
N-(5-amino-2-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 120569015
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406
N-[2-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26181040
3-(azepan-1-ylsulfonyl)-N-[2-(difluoromethoxy)phenyl]benzamide
CID 7043681
N-ethyl-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 3266532

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride?
The IUPAC name of N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride (CID 119422102) is N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride?
The canonical SMILES for N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride is Cl.Nc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride?
The InChIKey is IOYBOYUDDXDTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S.ClH/c20-17-10-3-4-11-18(17)21-19(23)15-8-7-9-16(14-15)26(24,25)22-12-5-1-2-6-13-22;/h3-4,7-11,14H,1-2,5-6,12-13,20H2,(H,21,23);1H.
What are the key properties of N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride?
N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride is sourced from PubChem (CID 119422102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).