1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H22N2O2S — CID 119975256

IUPAC1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCNCc3ccccc32)cc1
InChIInChI=1S/C18H22N2O2S/c1-14(2)15-7-9-17(10-8-15)23(21,22)20-12-11-19-13-16-5-3-4-6-18(16)20/h3-10,14,19H,11-13H2,1-2H3
InChIKeyMDVKLAYKDNXSTK-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.11
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 119975256) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID119975256
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCNCc3ccccc32)cc1
InChIInChI=1S/C18H22N2O2S/c1-14(2)15-7-9-17(10-8-15)23(21,22)20-12-11-19-13-16-5-3-4-6-18(16)20/h3-10,14,19H,11-13H2,1-2H3
InChIKeyMDVKLAYKDNXSTK-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100439
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119975194
1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101546
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]ethanamine
CID 43106392
1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975166
4-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1λ4,4-benzothiazine 1-oxide
CID 110738250
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
N,N-dipropyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101007
methyl 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylsulfonyl)-1,3-thiazole-4-carboxylate
CID 120874865
1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 64989312

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 119975256) is 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC(C)c1ccc(S(=O)(=O)N2CCNCc3ccccc32)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is MDVKLAYKDNXSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14(2)15-7-9-17(10-8-15)23(21,22)20-12-11-19-13-16-5-3-4-6-18(16)20/h3-10,14,19H,11-13H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 330.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 119975256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).