5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide

C11H18BrNO3S2 — CID 66929887

IUPAC5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)s1)C(C)O
InChIInChI=1S/C11H18BrNO3S2/c1-4-7(2)11(8(3)14)13-18(15,16)10-6-5-9(12)17-10/h5-8,11,13-14H,4H2,1-3H3/t7-,8?,11-/m0/s1
InChIKeySEDKVXNHBDLCFD-OIWJFHFHSA-N
MW356.31 g/mol
LogP2.58
Rot. Bonds6

About 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide

5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide (PubChem CID 66929887) has the molecular formula C11H18BrNO3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide
PubChem CID66929887
Molecular FormulaC11H18BrNO3S2
Molecular Weight356.31 g/mol
Exact Mass354.99
IUPAC Name5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)s1)C(C)O
InChIInChI=1S/C11H18BrNO3S2/c1-4-7(2)11(8(3)14)13-18(15,16)10-6-5-9(12)17-10/h5-8,11,13-14H,4H2,1-3H3/t7-,8?,11-/m0/s1
InChIKeySEDKVXNHBDLCFD-OIWJFHFHSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-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-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide (CID 66929887) is 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)s1)C(C)O.
What is the InChIKey of 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide?
The InChIKey is SEDKVXNHBDLCFD-OIWJFHFHSA-N. The full InChI is InChI=1S/C11H18BrNO3S2/c1-4-7(2)11(8(3)14)13-18(15,16)10-6-5-9(12)17-10/h5-8,11,13-14H,4H2,1-3H3/t7-,8?,11-/m0/s1.
What are the key properties of 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide?
5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide has a molecular weight of 356.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66929887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).