1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine

C17H24N4O2S — CID 136574529

IUPAC1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(S(=O)(=O)c2cnn(C(C)(C)C)c2)c2ccccc2C1
InChIInChI=1S/C17H24N4O2S/c1-17(2,3)21-13-15(11-18-21)24(22,23)20-10-9-19(4)12-14-7-5-6-8-16(14)20/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyVEEQXTQDFDULMB-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.28
Rot. Bonds2

About 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine

1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 136574529) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID136574529
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCN1CCN(S(=O)(=O)c2cnn(C(C)(C)C)c2)c2ccccc2C1
InChIInChI=1S/C17H24N4O2S/c1-17(2,3)21-13-15(11-18-21)24(22,23)20-10-9-19(4)12-14-7-5-6-8-16(14)20/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyVEEQXTQDFDULMB-UHFFFAOYSA-N
XLogP2.28
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 75369525
(3S)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 95182891
(1-tert-butylpyrazol-4-yl)-methyl-methylidene-oxo-λ6-sulfane
CID 157369569
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
1-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-8-ol
CID 63215072
1-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 110865622
1-[(6-methoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-2H-quinoline
CID 99803410
5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
CID 84595628
1-(4-pyridin-4-ylphenyl)sulfonyl-2,3-dihydroindole
CID 110454424
1-(4-pyridin-3-ylphenyl)sulfonyl-2,3-dihydroindole
CID 110454423
1-(benzenesulfonyl)-2,3-dihydropyrrolo[3,2-c]pyridine
CID 86768717
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 136574529) is 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine is CN1CCN(S(=O)(=O)c2cnn(C(C)(C)C)c2)c2ccccc2C1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VEEQXTQDFDULMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-17(2,3)21-13-15(11-18-21)24(22,23)20-10-9-19(4)12-14-7-5-6-8-16(14)20/h5-8,11,13H,9-10,12H2,1-4H3.
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 348.47 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 136574529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).