2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide

C15H17N3O2S — CID 63100541

IUPAC2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1N1CCNCc2ccccc21
InChIInChI=1S/C15H17N3O2S/c16-21(19,20)15-8-4-3-7-14(15)18-10-9-17-11-12-5-1-2-6-13(12)18/h1-8,17H,9-11H2,(H2,16,19,20)
InChIKeyOPHUBWBXYGHACN-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.58
Rot. Bonds2

About 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide

2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide (PubChem CID 63100541) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide
PubChem CID63100541
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1N1CCNCc2ccccc21
InChIInChI=1S/C15H17N3O2S/c16-21(19,20)15-8-4-3-7-14(15)18-10-9-17-11-12-5-1-2-6-13(12)18/h1-8,17H,9-11H2,(H2,16,19,20)
InChIKeyOPHUBWBXYGHACN-UHFFFAOYSA-N
XLogP1.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63101108
2-chloro-6-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63100621
1,2,3,4-tetrahydroisoquinoline-5-sulfonamide;hydrochloride
CID 112756658
4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63101672
1-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101354
4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
CID 65168905
1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 104606317
2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
CID 136977901
1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119975212
1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975214
4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
CID 136989310
1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100951

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide (CID 63100541) is 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide is NS(=O)(=O)c1ccccc1N1CCNCc2ccccc21.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide?
The InChIKey is OPHUBWBXYGHACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c16-21(19,20)15-8-4-3-7-14(15)18-10-9-17-11-12-5-1-2-6-13(12)18/h1-8,17H,9-11H2,(H2,16,19,20).
What are the key properties of 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide?
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide has a molecular weight of 303.39 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide is sourced from PubChem (CID 63100541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).