5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide

C18H28BrNO3S2 — CID 66929672

IUPAC5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide
SMILESC=CCCC(O)(CCC=C)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C18H28BrNO3S2/c1-5-8-12-18(21,13-9-6-2)17(14(4)7-3)20-25(22,23)16-11-10-15(19)24-16/h5-6,10-11,14,17,20-21H,1-2,7-9,12-13H2,3-4H3/t14-,17-/m0/s1
InChIKeyNLHPNNVJPWCXCP-YOEHRIQHSA-N
MW450.46 g/mol
LogP4.87
Rot. Bonds12

About 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide

5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide (PubChem CID 66929672) has the molecular formula C18H28BrNO3S2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide
PubChem CID66929672
Molecular FormulaC18H28BrNO3S2
Molecular Weight450.46 g/mol
Exact Mass449.07
IUPAC Name5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide
SMILESC=CCCC(O)(CCC=C)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C18H28BrNO3S2/c1-5-8-12-18(21,13-9-6-2)17(14(4)7-3)20-25(22,23)16-11-10-15(19)24-16/h5-6,10-11,14,17,20-21H,1-2,7-9,12-13H2,3-4H3/t14-,17-/m0/s1
InChIKeyNLHPNNVJPWCXCP-YOEHRIQHSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide (CID 66929672) is 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide is C=CCCC(O)(CCC=C)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC.
What is the InChIKey of 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide?
The InChIKey is NLHPNNVJPWCXCP-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H28BrNO3S2/c1-5-8-12-18(21,13-9-6-2)17(14(4)7-3)20-25(22,23)16-11-10-15(19)24-16/h5-6,10-11,14,17,20-21H,1-2,7-9,12-13H2,3-4H3/t14-,17-/m0/s1.
What are the key properties of 5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide?
5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide has a molecular weight of 450.46 g/mol, XLogP of 4.87, 12 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)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66929672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).