1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C21H23N3O3S — CID 7661824

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O3S/c25-21(11-10-17-16-22-20-9-5-4-8-19(17)20)23-12-14-24(15-13-23)28(26,27)18-6-2-1-3-7-18/h1-9,16,22H,10-15H2
InChIKeyFSFLQDXFBVUABB-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 7661824) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID7661824
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O3S/c25-21(11-10-17-16-22-20-9-5-4-8-19(17)20)23-12-14-24(15-13-23)28(26,27)18-6-2-1-3-7-18/h1-9,16,22H,10-15H2
InChIKeyFSFLQDXFBVUABB-UHFFFAOYSA-N
XLogP2.63
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 7661824) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is FSFLQDXFBVUABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-21(11-10-17-16-22-20-9-5-4-8-19(17)20)23-12-14-24(15-13-23)28(26,27)18-6-2-1-3-7-18/h1-9,16,22H,10-15H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 397.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 7661824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).