6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

C23H26ClN3O3S2 — CID 58689340

IUPAC6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESCC[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc1)N(C)C
InChIInChI=1S/C23H26ClN3O3S2/c1-4-20(26(2)3)15-6-9-18(10-7-15)27-12-11-19(23(27)28)25-32(29,30)22-13-16-5-8-17(24)14-21(16)31-22/h5-10,13-14,19-20,25H,4,11-12H2,1-3H3/t19-,20-/m0/s1
InChIKeyAACLGNJKDWTHTK-PMACEKPBSA-N
MW492.07 g/mol
LogP4.65
Rot. Bonds7

About 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 58689340) has the molecular formula C23H26ClN3O3S2 and a molecular weight of 492.07 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID58689340
Molecular FormulaC23H26ClN3O3S2
Molecular Weight492.07 g/mol
Exact Mass491.11
IUPAC Name6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESCC[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc1)N(C)C
InChIInChI=1S/C23H26ClN3O3S2/c1-4-20(26(2)3)15-6-9-18(10-7-15)27-12-11-19(23(27)28)25-32(29,30)22-13-16-5-8-17(24)14-21(16)31-22/h5-10,13-14,19-20,25H,4,11-12H2,1-3H3/t19-,20-/m0/s1
InChIKeyAACLGNJKDWTHTK-PMACEKPBSA-N
XLogP4.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 58689340) is 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is CC[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)cc1)N(C)C.
What is the InChIKey of 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is AACLGNJKDWTHTK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26ClN3O3S2/c1-4-20(26(2)3)15-6-9-18(10-7-15)27-12-11-19(23(27)28)25-32(29,30)22-13-16-5-8-17(24)14-21(16)31-22/h5-10,13-14,19-20,25H,4,11-12H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 492.07 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58689340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).