5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide

C16H24BrNO3S2 — CID 66929822

IUPAC5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide
SMILESC=C(C)C(O)(C(=C)C)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C16H24BrNO3S2/c1-7-12(6)15(16(19,10(2)3)11(4)5)18-23(20,21)14-9-8-13(17)22-14/h8-9,12,15,18-19H,2,4,7H2,1,3,5-6H3/t12-,15-/m0/s1
InChIKeyRPBGPKJPAYCGEV-WFASDCNBSA-N
MW422.41 g/mol
LogP4.09
Rot. Bonds8

About 5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide

5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide (PubChem CID 66929822) has the molecular formula C16H24BrNO3S2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide
PubChem CID66929822
Molecular FormulaC16H24BrNO3S2
Molecular Weight422.41 g/mol
Exact Mass421.04
IUPAC Name5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide
SMILESC=C(C)C(O)(C(=C)C)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C16H24BrNO3S2/c1-7-12(6)15(16(19,10(2)3)11(4)5)18-23(20,21)14-9-8-13(17)22-14/h8-9,12,15,18-19H,2,4,7H2,1,3,5-6H3/t12-,15-/m0/s1
InChIKeyRPBGPKJPAYCGEV-WFASDCNBSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.09
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-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 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) is 5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide is C=C(C)C(O)(C(=C)C)[C@@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC.
What is the InChIKey of 5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide?
The InChIKey is RPBGPKJPAYCGEV-WFASDCNBSA-N. The full InChI is InChI=1S/C16H24BrNO3S2/c1-7-12(6)15(16(19,10(2)3)11(4)5)18-23(20,21)14-9-8-13(17)22-14/h8-9,12,15,18-19H,2,4,7H2,1,3,5-6H3/t12-,15-/m0/s1.
What are the key properties of 5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide?
5-bromo-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide has a molecular weight of 422.41 g/mol, XLogP of 4.09, 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-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66929822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).