5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide

C12H20ClNO3S2 — CID 12987477

IUPAC5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
SMILESCC(C)C[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H20ClNO3S2/c1-8(2)6-9(3)10(7-15)14-19(16,17)12-5-4-11(13)18-12/h4-5,8-10,14-15H,6-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyIDPXDQNYPHCBAF-NXEZZACHSA-N
MW325.88 g/mol
LogP2.72
Rot. Bonds7

About 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide

5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide (PubChem CID 12987477) has the molecular formula C12H20ClNO3S2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
PubChem CID12987477
Molecular FormulaC12H20ClNO3S2
Molecular Weight325.88 g/mol
Exact Mass325.06
IUPAC Name5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
SMILESCC(C)C[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H20ClNO3S2/c1-8(2)6-9(3)10(7-15)14-19(16,17)12-5-4-11(13)18-12/h4-5,8-10,14-15H,6-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyIDPXDQNYPHCBAF-NXEZZACHSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide (CID 12987477) is 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide is CC(C)C[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
The InChIKey is IDPXDQNYPHCBAF-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20ClNO3S2/c1-8(2)6-9(3)10(7-15)14-19(16,17)12-5-4-11(13)18-12/h4-5,8-10,14-15H,6-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide?
5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide has a molecular weight of 325.88 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 12987477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).