N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide

C20H23N3O2S2 — CID 69198286

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESC[C@@H]1CN(c2cccc(NS(=O)(=O)c3cc4ccccc4s3)c2)C[C@H](C)N1
InChIInChI=1S/C20H23N3O2S2/c1-14-12-23(13-15(2)21-14)18-8-5-7-17(11-18)22-27(24,25)20-10-16-6-3-4-9-19(16)26-20/h3-11,14-15,21-22H,12-13H2,1-2H3/t14-,15+
InChIKeyMUBPGSWJVHKKOJ-GASCZTMLSA-N
MW401.56 g/mol
LogP3.89
Rot. Bonds4

About N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide

N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 69198286) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide
PubChem CID69198286
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESC[C@@H]1CN(c2cccc(NS(=O)(=O)c3cc4ccccc4s3)c2)C[C@H](C)N1
InChIInChI=1S/C20H23N3O2S2/c1-14-12-23(13-15(2)21-14)18-8-5-7-17(11-18)22-27(24,25)20-10-16-6-3-4-9-19(16)26-20/h3-11,14-15,21-22H,12-13H2,1-2H3/t14-,15+
InChIKeyMUBPGSWJVHKKOJ-GASCZTMLSA-N
XLogP3.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide (CID 69198286) is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide is C[C@@H]1CN(c2cccc(NS(=O)(=O)c3cc4ccccc4s3)c2)C[C@H](C)N1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is MUBPGSWJVHKKOJ-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-14-12-23(13-15(2)21-14)18-8-5-7-17(11-18)22-27(24,25)20-10-16-6-3-4-9-19(16)26-20/h3-11,14-15,21-22H,12-13H2,1-2H3/t14-,15+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide?
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 401.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 69198286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).