1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride

C16H18BrClN2O2S — CID 119975194

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCNCc3ccccc32)ccc1Br.Cl
InChIInChI=1S/C16H17BrN2O2S.ClH/c1-12-10-14(6-7-15(12)17)22(20,21)19-9-8-18-11-13-4-2-3-5-16(13)19;/h2-7,10,18H,8-9,11H2,1H3;1H
InChIKeyXCBWAKHNUBQNFU-UHFFFAOYSA-N
MW417.76 g/mol
LogP3.48
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride

1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride (PubChem CID 119975194) has the molecular formula C16H18BrClN2O2S and a molecular weight of 417.76 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
PubChem CID119975194
Molecular FormulaC16H18BrClN2O2S
Molecular Weight417.76 g/mol
Exact Mass416.00
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCNCc3ccccc32)ccc1Br.Cl
InChIInChI=1S/C16H17BrN2O2S.ClH/c1-12-10-14(6-7-15(12)17)22(20,21)19-9-8-18-11-13-4-2-3-5-16(13)19;/h2-7,10,18H,8-9,11H2,1H3;1H
InChIKeyXCBWAKHNUBQNFU-UHFFFAOYSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975256
1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119975212
1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975170
1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975166
1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100439
(2R)-1-(4-bromo-3-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716815
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine
CID 26947991
N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101418
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
N,N-dipropyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101007
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride (CID 119975194) is 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride is Cc1cc(S(=O)(=O)N2CCNCc3ccccc32)ccc1Br.Cl.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The InChIKey is XCBWAKHNUBQNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S.ClH/c1-12-10-14(6-7-15(12)17)22(20,21)19-9-8-18-11-13-4-2-3-5-16(13)19;/h2-7,10,18H,8-9,11H2,1H3;1H.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 417.76 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 119975194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).