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

C14H24BrNO3S2 — CID 66929934

IUPAC5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)s1)C(O)(CC)CC
InChIInChI=1S/C14H24BrNO3S2/c1-5-10(4)13(14(17,6-2)7-3)16-21(18,19)12-9-8-11(15)20-12/h8-10,13,16-17H,5-7H2,1-4H3/t10-,13-/m0/s1
InChIKeyOTSYVCVGYCDTPO-GWCFXTLKSA-N
MW398.39 g/mol
LogP3.75
Rot. Bonds8

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

5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide (PubChem CID 66929934) has the molecular formula C14H24BrNO3S2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide
PubChem CID66929934
Molecular FormulaC14H24BrNO3S2
Molecular Weight398.39 g/mol
Exact Mass397.04
IUPAC Name5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)s1)C(O)(CC)CC
InChIInChI=1S/C14H24BrNO3S2/c1-5-10(4)13(14(17,6-2)7-3)16-21(18,19)12-9-8-11(15)20-12/h8-10,13,16-17H,5-7H2,1-4H3/t10-,13-/m0/s1
InChIKeyOTSYVCVGYCDTPO-GWCFXTLKSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide (CID 66929934) is 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)s1)C(O)(CC)CC.
What is the InChIKey of 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
The InChIKey is OTSYVCVGYCDTPO-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H24BrNO3S2/c1-5-10(4)13(14(17,6-2)7-3)16-21(18,19)12-9-8-11(15)20-12/h8-10,13,16-17H,5-7H2,1-4H3/t10-,13-/m0/s1.
What are the key properties of 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide?
5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide has a molecular weight of 398.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66929934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).