3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride

C17H16ClFN4O2S — CID 141060943

IUPAC3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1N1C=CC=NC=C1
InChIInChI=1S/C17H15FN4O2S.ClH/c18-14-4-1-2-5-16(14)21-25(23,24)13-6-7-17(15(19)12-13)22-10-3-8-20-9-11-22;/h1-12,21H,19H2;1H
InChIKeyHOOOLVQTXXUYBL-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.51
Rot. Bonds4

About 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride

3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride (PubChem CID 141060943) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
PubChem CID141060943
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1N1C=CC=NC=C1
InChIInChI=1S/C17H15FN4O2S.ClH/c18-14-4-1-2-5-16(14)21-25(23,24)13-6-7-17(15(19)12-13)22-10-3-8-20-9-11-22;/h1-12,21H,19H2;1H
InChIKeyHOOOLVQTXXUYBL-UHFFFAOYSA-N
XLogP3.51
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 141060968
N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide
CID 141060958
3-amino-4-ethyl-N-(2-fluorophenyl)benzenesulfonamide
CID 43257631
3-amino-N-(2-fluorophenyl)-4,5-dimethylbenzenesulfonamide
CID 28536061
4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide
CID 141059722
N-(2-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
3-amino-N-(2,3-difluorophenyl)-4-hydroxybenzenesulfonamide
CID 61076963
4-amino-3-fluoro-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 82843952
3-amino-4-bromo-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 115329158
N-(2-fluorophenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168514445
3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 115329248
N-(2-fluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727137

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride (CID 141060943) is 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride is Cl.Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1N1C=CC=NC=C1.
What is the InChIKey of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The InChIKey is HOOOLVQTXXUYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S.ClH/c18-14-4-1-2-5-16(14)21-25(23,24)13-6-7-17(15(19)12-13)22-10-3-8-20-9-11-22;/h1-12,21H,19H2;1H.
What are the key properties of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 141060943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).