N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride

C18H23ClFN3O4S — CID 119418923

IUPACN-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)C(NS(=O)(=O)c2ccccc2F)C(C)C)cc1N.Cl
InChIInChI=1S/C18H22FN3O4S.ClH/c1-11(2)17(22-27(24,25)16-7-5-4-6-13(16)19)18(23)21-12-8-9-15(26-3)14(20)10-12;/h4-11,17,22H,20H2,1-3H3,(H,21,23);1H
InChIKeyKPJMSSJRKWBVLS-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.78
Rot. Bonds7

About N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride

N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride (PubChem CID 119418923) has the molecular formula C18H23ClFN3O4S and a molecular weight of 431.92 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
PubChem CID119418923
Molecular FormulaC18H23ClFN3O4S
Molecular Weight431.92 g/mol
Exact Mass431.11
IUPAC NameN-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)C(NS(=O)(=O)c2ccccc2F)C(C)C)cc1N.Cl
InChIInChI=1S/C18H22FN3O4S.ClH/c1-11(2)17(22-27(24,25)16-7-5-4-6-13(16)19)18(23)21-12-8-9-15(26-3)14(20)10-12;/h4-11,17,22H,20H2,1-3H3,(H,21,23);1H
InChIKeyKPJMSSJRKWBVLS-UHFFFAOYSA-N
XLogP2.78
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methoxyphenyl)-4-(2-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119419271
N-[1-(3-amino-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide;hydrochloride
CID 119418919
N-(3-amino-4-methoxyphenyl)-2,3,3-trimethylbutanamide
CID 119419413
(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 31552454
N-(3-amino-4-methoxyphenyl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119419366
N-cyclopropyl-4-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]benzamide
CID 55941605
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 55941801
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 24536404
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 34331024
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-methoxypropan-2-yl)-3-methylbutanamide
CID 18160979
N-(3-amino-4-methoxyphenyl)-2-methylbutanamide
CID 43599878

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride (CID 119418923) is N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride is COc1ccc(NC(=O)C(NS(=O)(=O)c2ccccc2F)C(C)C)cc1N.Cl.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The InChIKey is KPJMSSJRKWBVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S.ClH/c1-11(2)17(22-27(24,25)16-7-5-4-6-13(16)19)18(23)21-12-8-9-15(26-3)14(20)10-12;/h4-11,17,22H,20H2,1-3H3,(H,21,23);1H.
What are the key properties of N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119418923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).