(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

C19H26N4O3S — CID 40840982

IUPAC(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n([C@@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H26N4O3S/c1-15-13-16(2)23(20-15)17(3)14-19(24)21-9-11-22(12-10-21)27(25,26)18-7-5-4-6-8-18/h4-8,13,17H,9-12,14H2,1-3H3/t17-/m0/s1
InChIKeyZPWKLIIUUYVIGC-KRWDZBQOSA-N
MW390.51 g/mol
LogP1.98
Rot. Bonds5

About (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 40840982) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID40840982
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n([C@@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C19H26N4O3S/c1-15-13-16(2)23(20-15)17(3)14-19(24)21-9-11-22(12-10-21)27(25,26)18-7-5-4-6-8-18/h4-8,13,17H,9-12,14H2,1-3H3/t17-/m0/s1
InChIKeyZPWKLIIUUYVIGC-KRWDZBQOSA-N
XLogP1.98
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 16958294
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 6489218
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 97001603
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27020026
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 40840982) is (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n([C@@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is ZPWKLIIUUYVIGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-15-13-16(2)23(20-15)17(3)14-19(24)21-9-11-22(12-10-21)27(25,26)18-7-5-4-6-8-18/h4-8,13,17H,9-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 390.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 40840982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).