5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide

C28H36ClN3O2S2 — CID 44526735

IUPAC5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(CCN3CCCCC3CCN3CCCC3)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C28H36ClN3O2S2/c1-21-26-20-23(29)10-11-27(26)35-28(21)36(33,34)30-24-8-6-7-22(19-24)12-18-32-16-3-2-9-25(32)13-17-31-14-4-5-15-31/h6-8,10-11,19-20,25,30H,2-5,9,12-18H2,1H3
InChIKeyBZORWBBHTKRSGC-UHFFFAOYSA-N
MW546.20 g/mol
LogP6.55
Rot. Bonds9

About 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide

5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 44526735) has the molecular formula C28H36ClN3O2S2 and a molecular weight of 546.20 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide
PubChem CID44526735
Molecular FormulaC28H36ClN3O2S2
Molecular Weight546.20 g/mol
Exact Mass545.19
IUPAC Name5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(CCN3CCCCC3CCN3CCCC3)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C28H36ClN3O2S2/c1-21-26-20-23(29)10-11-27(26)35-28(21)36(33,34)30-24-8-6-7-22(19-24)12-18-32-16-3-2-9-25(32)13-17-31-14-4-5-15-31/h6-8,10-11,19-20,25,30H,2-5,9,12-18H2,1H3
InChIKeyBZORWBBHTKRSGC-UHFFFAOYSA-N
XLogP6.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.20
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide 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 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide (CID 44526735) is 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2cccc(CCN3CCCCC3CCN3CCCC3)c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is BZORWBBHTKRSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2S2/c1-21-26-20-23(29)10-11-27(26)35-28(21)36(33,34)30-24-8-6-7-22(19-24)12-18-32-16-3-2-9-25(32)13-17-31-14-4-5-15-31/h6-8,10-11,19-20,25,30H,2-5,9,12-18H2,1H3.
What are the key properties of 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide?
5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 546.20 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 44526735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).