(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one

C21H25N3O3S — CID 9432317

IUPAC(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-17(24-12-11-18-7-5-6-10-20(18)24)21(25)22-13-15-23(16-14-22)28(26,27)19-8-3-2-4-9-19/h2-10,17H,11-16H2,1H3/t17-/m0/s1
InChIKeyYOPZUCPFCCRZRF-KRWDZBQOSA-N
MW399.52 g/mol
LogP1.97
Rot. Bonds4

About (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one

(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 9432317) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID9432317
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-17(24-12-11-18-7-5-6-10-20(18)24)21(25)22-13-15-23(16-14-22)28(26,27)19-8-3-2-4-9-19/h2-10,17H,11-16H2,1H3/t17-/m0/s1
InChIKeyYOPZUCPFCCRZRF-KRWDZBQOSA-N
XLogP1.97
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one (CID 9432317) is (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc21.
What is the InChIKey of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is YOPZUCPFCCRZRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17(24-12-11-18-7-5-6-10-20(18)24)21(25)22-13-15-23(16-14-22)28(26,27)19-8-3-2-4-9-19/h2-10,17H,11-16H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one?
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 399.52 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 9432317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).