N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide

C17H16N4O2S — CID 141060958

IUPACN-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide
SMILESNc1ccc(N2C=CC=NC=C2)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O2S/c18-16-8-7-14(21-11-4-9-19-10-12-21)13-17(16)20-24(22,23)15-5-2-1-3-6-15/h1-13,20H,18H2
InChIKeyDLPSBKKATSDHQQ-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.95
Rot. Bonds4

About N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide

N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide (PubChem CID 141060958) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide
PubChem CID141060958
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide
SMILESNc1ccc(N2C=CC=NC=C2)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N4O2S/c18-16-8-7-14(21-11-4-9-19-10-12-21)13-17(16)20-24(22,23)15-5-2-1-3-6-15/h1-13,20H,18H2
InChIKeyDLPSBKKATSDHQQ-UHFFFAOYSA-N
XLogP2.95
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 141060943
3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 141060968
N-(4-amino-2,5-dimethylphenyl)benzenesulfonamide
CID 827506
N-(2-amino-4-fluorophenyl)benzenesulfonamide
CID 16778352
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide
CID 141059722
N-(8-aminoquinolin-5-yl)benzenesulfonamide
CID 104826550
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
N-(2-methyl-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362204
N-[5-(benzenesulfonamido)naphthalen-1-yl]benzenesulfonamide
CID 3389796
N-[5-(benzenesulfonamido)-4-fluoro-2-methylphenyl]benzenesulfonamide
CID 19431161
4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride
CID 141059726

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide (CID 141060958) is N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide is Nc1ccc(N2C=CC=NC=C2)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is DLPSBKKATSDHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c18-16-8-7-14(21-11-4-9-19-10-12-21)13-17(16)20-24(22,23)15-5-2-1-3-6-15/h1-13,20H,18H2.
What are the key properties of N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide?
N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 340.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 141060958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).