5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide

C28H29ClF2N2O3S2 — CID 58802724

IUPAC5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIInChI=1S/C28H29ClF2N2O3S2/c1-3-18-5-4-6-19(9-18)15-32-16-26(34)25(12-20-10-22(30)14-23(31)11-20)33-38(35,36)28-17(2)24-13-21(29)7-8-27(24)37-28/h4-11,13-14,25-26,32-34H,3,12,15-16H2,1-2H3/t25-,26+/m1/s1
InChIKeyTXKJYOHIIGDZAC-FTJBHMTQSA-N
MW579.13 g/mol
LogP5.74
Rot. Bonds11

About 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 58802724) has the molecular formula C28H29ClF2N2O3S2 and a molecular weight of 579.13 g/mol. Its IUPAC name is 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID58802724
Molecular FormulaC28H29ClF2N2O3S2
Molecular Weight579.13 g/mol
Exact Mass578.13
IUPAC Name5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIInChI=1S/C28H29ClF2N2O3S2/c1-3-18-5-4-6-19(9-18)15-32-16-26(34)25(12-20-10-22(30)14-23(31)11-20)33-38(35,36)28-17(2)24-13-21(29)7-8-27(24)37-28/h4-11,13-14,25-26,32-34H,3,12,15-16H2,1-2H3/t25-,26+/m1/s1
InChIKeyTXKJYOHIIGDZAC-FTJBHMTQSA-N
XLogP5.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.13
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide with MolForge

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Related Compounds

CID 21085942
CID 21085942
CID 57511479
CID 57511479
CID 58802393
CID 58802393
CID 163736627
CID 163736627
CID 10151229
CID 10151229
CID 68743674
CID 68743674
CID 68949191
CID 68949191
CID 68949193
CID 68949193

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 58802724) is 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1.
What is the InChIKey of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is TXKJYOHIIGDZAC-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H29ClF2N2O3S2/c1-3-18-5-4-6-19(9-18)15-32-16-26(34)25(12-20-10-22(30)14-23(31)11-20)33-38(35,36)28-17(2)24-13-21(29)7-8-27(24)37-28/h4-11,13-14,25-26,32-34H,3,12,15-16H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 579.13 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58802724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).