[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone

C17H22N4O3S2 — CID 86266944

IUPAC[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C17H22N4O3S2/c1-19-13-14(12-18-19)26(23,24)21-9-5-8-20(10-11-21)17(22)15-6-3-4-7-16(15)25-2/h3-4,6-7,12-13H,5,8-11H2,1-2H3
InChIKeyQLZNMLCFNWXLMV-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.68
Rot. Bonds4

About [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone

[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 86266944) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID86266944
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C17H22N4O3S2/c1-19-13-14(12-18-19)26(23,24)21-9-5-8-20(10-11-21)17(22)15-6-3-4-7-16(15)25-2/h3-4,6-7,12-13H,5,8-11H2,1-2H3
InChIKeyQLZNMLCFNWXLMV-UHFFFAOYSA-N
XLogP1.68
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1-Benzylpyrazol-4-yl)methyl-methylsulfamoyl]benzamide
CID 27304169
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(methylsulfonylmethyl)benzamide
CID 31846208
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 31853284
(3-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551175
(2-Ethylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551188
(4-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551194
(4-Methyl-3-methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53554203
N-methyl-4-(3-pyrazol-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 53561154
[3-(Methylsulfonylmethyl)phenyl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53562013
[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 53625466
N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-4-[(propylamino)sulfonyl]benzamide
CID 70783230
N-{[1-(2-fluorobenzoyl)piperidin-4-yl]methyl}-1-methyl-1H-pyrazole-4-sulfonamide
CID 71806888

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone (CID 86266944) is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is QLZNMLCFNWXLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-19-13-14(12-18-19)26(23,24)21-9-5-8-20(10-11-21)17(22)15-6-3-4-7-16(15)25-2/h3-4,6-7,12-13H,5,8-11H2,1-2H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone?
[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 394.52 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 86266944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).