N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride

C11H15ClF3N3O4S — CID 119972561

IUPACN-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.Cl
InChIInChI=1S/C11H14F3N3O4S.ClH/c1-7(15)4-5-16-22(20,21)10-3-2-8(17(18)19)6-9(10)11(12,13)14;/h2-3,6-7,16H,4-5,15H2,1H3;1H
InChIKeyVTPIWJJPPKYCHS-UHFFFAOYSA-N
MW377.77 g/mol
LogP2.05
Rot. Bonds6

About N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119972561) has the molecular formula C11H15ClF3N3O4S and a molecular weight of 377.77 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119972561
Molecular FormulaC11H15ClF3N3O4S
Molecular Weight377.77 g/mol
Exact Mass377.04
IUPAC NameN-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.Cl
InChIInChI=1S/C11H14F3N3O4S.ClH/c1-7(15)4-5-16-22(20,21)10-3-2-8(17(18)19)6-9(10)11(12,13)14;/h2-3,6-7,16H,4-5,15H2,1H3;1H
InChIKeyVTPIWJJPPKYCHS-UHFFFAOYSA-N
XLogP2.05
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120720476
N-(3-aminobutyl)-4-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972675
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119972738
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553887
N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide
CID 2917172

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119972561) is N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride is CC(N)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is VTPIWJJPPKYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4S.ClH/c1-7(15)4-5-16-22(20,21)10-3-2-8(17(18)19)6-9(10)11(12,13)14;/h2-3,6-7,16H,4-5,15H2,1H3;1H.
What are the key properties of N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 377.77 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119972561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).