1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone

C21H22ClN3O4S — CID 2469205

IUPAC1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC1
InChIInChI=1S/C21H22ClN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)17-6-7-18(22)20(14-17)30(28,29)25-9-8-16-4-2-3-5-19(16)25/h2-7,14H,8-13H2,1H3
InChIKeyRVOFPCKYXOOPTA-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.40
Rot. Bonds3

About 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone

1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 2469205) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone
PubChem CID2469205
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC1
InChIInChI=1S/C21H22ClN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)17-6-7-18(22)20(14-17)30(28,29)25-9-8-16-4-2-3-5-19(16)25/h2-7,14H,8-13H2,1H3
InChIKeyRVOFPCKYXOOPTA-UHFFFAOYSA-N
XLogP2.40
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone (CID 2469205) is 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is RVOFPCKYXOOPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)17-6-7-18(22)20(14-17)30(28,29)25-9-8-16-4-2-3-5-19(16)25/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 447.94 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2469205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).