2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

C18H20ClN3O4S2 — CID 31137344

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C18H20ClN3O4S2/c1-11-16-12(3-2-4-13(16)23)20-17(11)18(24)21-7-9-22(10-8-21)28(25,26)15-6-5-14(19)27-15/h5-6,20H,2-4,7-10H2,1H3
InChIKeyHREXOILNWZLJBT-UHFFFAOYSA-N
MW441.96 g/mol
LogP2.70
Rot. Bonds3

About 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 31137344) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID31137344
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C18H20ClN3O4S2/c1-11-16-12(3-2-4-13(16)23)20-17(11)18(24)21-7-9-22(10-8-21)28(25,26)15-6-5-14(19)27-15/h5-6,20H,2-4,7-10H2,1H3
InChIKeyHREXOILNWZLJBT-UHFFFAOYSA-N
XLogP2.70
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-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 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (CID 31137344) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is HREXOILNWZLJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-11-16-12(3-2-4-13(16)23)20-17(11)18(24)21-7-9-22(10-8-21)28(25,26)15-6-5-14(19)27-15/h5-6,20H,2-4,7-10H2,1H3.
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 441.96 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 31137344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).