1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H15N3O2S — CID 63100439

IUPAC1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(c1cc[nH]c1)N1CCNCc2ccccc21
InChIInChI=1S/C13H15N3O2S/c17-19(18,12-5-6-14-10-12)16-8-7-15-9-11-3-1-2-4-13(11)16/h1-6,10,14-15H,7-9H2
InChIKeyFUECFXWKVXMPBY-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.31
Rot. Bonds2

About 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63100439) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63100439
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(c1cc[nH]c1)N1CCNCc2ccccc21
InChIInChI=1S/C13H15N3O2S/c17-19(18,12-5-6-14-10-12)16-8-7-15-9-11-3-1-2-4-13(11)16/h1-6,10,14-15H,7-9H2
InChIKeyFUECFXWKVXMPBY-UHFFFAOYSA-N
XLogP1.31
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975170
1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975256
1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975166
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119975194
1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119975212
N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101418
1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 64989312
1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975214
N,N-dipropyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101007
N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101493
methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate
CID 120874865
2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 65462346

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63100439) is 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is O=S(=O)(c1cc[nH]c1)N1CCNCc2ccccc21.
What is the InChIKey of 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is FUECFXWKVXMPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-19(18,12-5-6-14-10-12)16-8-7-15-9-11-3-1-2-4-13(11)16/h1-6,10,14-15H,7-9H2.
What are the key properties of 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 277.35 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63100439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).