1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C24H27N5O3S2 — CID 2999363

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N5O3S2/c30-22(27-13-15-28(16-14-27)34(31,32)21-9-5-2-6-10-21)18-33-24-26-25-23(20-11-12-20)29(24)17-19-7-3-1-4-8-19/h1-10,20H,11-18H2
InChIKeyNDMVDQYWZYVFDT-UHFFFAOYSA-N
MW497.65 g/mol
LogP2.83
Rot. Bonds8

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2999363) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2999363
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N5O3S2/c30-22(27-13-15-28(16-14-27)34(31,32)21-9-5-2-6-10-21)18-33-24-26-25-23(20-11-12-20)29(24)17-19-7-3-1-4-8-19/h1-10,20H,11-18H2
InChIKeyNDMVDQYWZYVFDT-UHFFFAOYSA-N
XLogP2.83
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2999363) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is NDMVDQYWZYVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c30-22(27-13-15-28(16-14-27)34(31,32)21-9-5-2-6-10-21)18-33-24-26-25-23(20-11-12-20)29(24)17-19-7-3-1-4-8-19/h1-10,20H,11-18H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 497.65 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2999363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).