2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide

C36H48Br2N2O8S2 — CID 139092614

IUPAC2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide
SMILESC=C(C)[C@H]1CCC(=C)[C@H](NS(=O)(=O)c2cc(OC)c(OC)cc2Br)C1.C=C(C)[C@H]1CCC(=C)[C@H](NS(=O)(=O)c2cc(OC)c(OC)cc2Br)C1
InChIInChI=1S/2C18H24BrNO4S/c2*1-11(2)13-7-6-12(3)15(8-13)20-25(21,22)18-10-17(24-5)16(23-4)9-14(18)19/h2*9-10,13,15,20H,1,3,6-8H2,2,4-5H3/t2*13-,15+/m00/s1
InChIKeyMRRZMTGCNBEJPB-SUOSJLGUSA-N
MW860.73 g/mol
LogP8.09
Rot. Bonds12

About 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide

2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide (PubChem CID 139092614) has the molecular formula C36H48Br2N2O8S2 and a molecular weight of 860.73 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide
PubChem CID139092614
Molecular FormulaC36H48Br2N2O8S2
Molecular Weight860.73 g/mol
Exact Mass858.12
IUPAC Name2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide
SMILESC=C(C)[C@H]1CCC(=C)[C@H](NS(=O)(=O)c2cc(OC)c(OC)cc2Br)C1.C=C(C)[C@H]1CCC(=C)[C@H](NS(=O)(=O)c2cc(OC)c(OC)cc2Br)C1
InChIInChI=1S/2C18H24BrNO4S/c2*1-11(2)13-7-6-12(3)15(8-13)20-25(21,22)18-10-17(24-5)16(23-4)9-14(18)19/h2*9-10,13,15,20H,1,3,6-8H2,2,4-5H3/t2*13-,15+/m00/s1
InChIKeyMRRZMTGCNBEJPB-SUOSJLGUSA-N
XLogP8.09
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.73
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide (CID 139092614) is 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide is C=C(C)[C@H]1CCC(=C)[C@H](NS(=O)(=O)c2cc(OC)c(OC)cc2Br)C1.C=C(C)[C@H]1CCC(=C)[C@H](NS(=O)(=O)c2cc(OC)c(OC)cc2Br)C1.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide?
The InChIKey is MRRZMTGCNBEJPB-SUOSJLGUSA-N. The full InChI is InChI=1S/2C18H24BrNO4S/c2*1-11(2)13-7-6-12(3)15(8-13)20-25(21,22)18-10-17(24-5)16(23-4)9-14(18)19/h2*9-10,13,15,20H,1,3,6-8H2,2,4-5H3/t2*13-,15+/m00/s1.
What are the key properties of 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide has a molecular weight of 860.73 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 139092614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).