5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide

C25H27ClN2O2S2 — CID 16718869

IUPAC5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide
SMILESCC1=C(CCN2CCCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2C1
InChIInChI=1S/C25H27ClN2O2S2/c1-16-13-18-5-7-20(15-23(18)21(16)9-12-28-10-3-4-11-28)27-32(29,30)25-17(2)22-14-19(26)6-8-24(22)31-25/h5-8,14-15,27H,3-4,9-13H2,1-2H3
InChIKeySNXKTAGJZJNICJ-UHFFFAOYSA-N
MW487.09 g/mol
LogP6.48
Rot. Bonds6

About 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide

5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 16718869) has the molecular formula C25H27ClN2O2S2 and a molecular weight of 487.09 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide
PubChem CID16718869
Molecular FormulaC25H27ClN2O2S2
Molecular Weight487.09 g/mol
Exact Mass486.12
IUPAC Name5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide
SMILESCC1=C(CCN2CCCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2C1
InChIInChI=1S/C25H27ClN2O2S2/c1-16-13-18-5-7-20(15-23(18)21(16)9-12-28-10-3-4-11-28)27-32(29,30)25-17(2)22-14-19(26)6-8-24(22)31-25/h5-8,14-15,27H,3-4,9-13H2,1-2H3
InChIKeySNXKTAGJZJNICJ-UHFFFAOYSA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.09
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide (CID 16718869) is 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide is CC1=C(CCN2CCCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2C1.
What is the InChIKey of 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is SNXKTAGJZJNICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S2/c1-16-13-18-5-7-20(15-23(18)21(16)9-12-28-10-3-4-11-28)27-32(29,30)25-17(2)22-14-19(26)6-8-24(22)31-25/h5-8,14-15,27H,3-4,9-13H2,1-2H3.
What are the key properties of 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide?
5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 487.09 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-inden-5-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 16718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).