5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide

C15H18BrNO3S2 — CID 99872891

IUPAC5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H](CCO)c1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C15H18BrNO3S2/c16-14-6-7-15(21-14)22(19,20)17-10-8-13(9-11-18)12-4-2-1-3-5-12/h1-7,13,17-18H,8-11H2/t13-/m0/s1
InChIKeyCUUBQXVLQDLFDX-ZDUSSCGKSA-N
MW404.35 g/mol
LogP3.35
Rot. Bonds8

About 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide

5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide (PubChem CID 99872891) has the molecular formula C15H18BrNO3S2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide
PubChem CID99872891
Molecular FormulaC15H18BrNO3S2
Molecular Weight404.35 g/mol
Exact Mass402.99
IUPAC Name5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H](CCO)c1ccccc1)c1ccc(Br)s1
InChIInChI=1S/C15H18BrNO3S2/c16-14-6-7-15(21-14)22(19,20)17-10-8-13(9-11-18)12-4-2-1-3-5-12/h1-7,13,17-18H,8-11H2/t13-/m0/s1
InChIKeyCUUBQXVLQDLFDX-ZDUSSCGKSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide (CID 99872891) is 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide is O=S(=O)(NCC[C@@H](CCO)c1ccccc1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide?
The InChIKey is CUUBQXVLQDLFDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18BrNO3S2/c16-14-6-7-15(21-14)22(19,20)17-10-8-13(9-11-18)12-4-2-1-3-5-12/h1-7,13,17-18H,8-11H2/t13-/m0/s1.
What are the key properties of 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide?
5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide has a molecular weight of 404.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S)-5-hydroxy-3-phenylpentyl]thiophene-2-sulfonamide is sourced from PubChem (CID 99872891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).