5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide

C18H28BrNO3S2 — CID 66930296

IUPAC5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide
SMILESCC=C(C)C(O)(C(C)=CC)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C18H28BrNO3S2/c1-7-12(4)17(18(21,13(5)8-2)14(6)9-3)20-25(22,23)16-11-10-15(19)24-16/h8-12,17,20-21H,7H2,1-6H3/t12-,17-,18?/m0/s1
InChIKeyRIJBCPBQOOYMOO-LWNRLHBOSA-N
MW450.46 g/mol
LogP4.87
Rot. Bonds8

About 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide

5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide (PubChem CID 66930296) 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-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide
PubChem CID66930296
Molecular FormulaC18H28BrNO3S2
Molecular Weight450.46 g/mol
Exact Mass449.07
IUPAC Name5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide
SMILESCC=C(C)C(O)(C(C)=CC)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C18H28BrNO3S2/c1-7-12(4)17(18(21,13(5)8-2)14(6)9-3)20-25(22,23)16-11-10-15(19)24-16/h8-12,17,20-21H,7H2,1-6H3/t12-,17-,18?/m0/s1
InChIKeyRIJBCPBQOOYMOO-LWNRLHBOSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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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Related Compounds

5-bromo-N-(5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl)thiophene-2-sulfonamide
CID 22500722
5-bromo-N-(3-ethyl-3-hydroxy-5-methylheptan-4-yl)thiophene-2-sulfonamide
CID 22500912
5-bromo-N-(3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl)thiophene-2-sulfonamide
CID 23001717
5-bromo-N-[(3S,4S)-5-but-3-enyl-5-hydroxy-3-methylnon-8-en-4-yl]thiophene-2-sulfonamide
CID 66929672
5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide
CID 66929822
5-bromo-N-[(3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide
CID 66929887
5-bromo-N-[(2R,3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide
CID 66929888
5-bromo-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]thiophene-2-sulfonamide
CID 66929934
5-bromo-N-[(3S,4R,5S)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
CID 66929989
5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
CID 66929991
5-bromo-N-[(3S,4R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
CID 66929992
5-bromo-N-[(3S,4S,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
CID 66929993

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide (CID 66930296) is 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide is CC=C(C)C(O)(C(C)=CC)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC.
What is the InChIKey of 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide?
The InChIKey is RIJBCPBQOOYMOO-LWNRLHBOSA-N. The full InChI is InChI=1S/C18H28BrNO3S2/c1-7-12(4)17(18(21,13(5)8-2)14(6)9-3)20-25(22,23)16-11-10-15(19)24-16/h8-12,17,20-21H,7H2,1-6H3/t12-,17-,18?/m0/s1.
What are the key properties of 5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide?
5-bromo-N-[(3S,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide has a molecular weight of 450.46 g/mol, XLogP of 4.87, 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,4S)-5-but-2-en-2-yl-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66930296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).