2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide

C12H23NO2S — CID 89256506

IUPAC2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide
SMILESC=CC[C@H](/C=C\CC)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-6-8-10-11(9-7-2)13-16(14,15)12(3,4)5/h7-8,10-11,13H,2,6,9H2,1,3-5H3/b10-8-/t11-/m1/s1
InChIKeyBVBSBYGRMBPFKI-HIJJYWJESA-N
MW245.39 g/mol
LogP2.62
Rot. Bonds6

About 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide

2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide (PubChem CID 89256506) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide
PubChem CID89256506
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide
SMILESC=CC[C@H](/C=C\CC)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-6-8-10-11(9-7-2)13-16(14,15)12(3,4)5/h7-8,10-11,13H,2,6,9H2,1,3-5H3/b10-8-/t11-/m1/s1
InChIKeyBVBSBYGRMBPFKI-HIJJYWJESA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide (CID 89256506) is 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide is C=CC[C@H](/C=C\CC)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide?
The InChIKey is BVBSBYGRMBPFKI-HIJJYWJESA-N. The full InChI is InChI=1S/C12H23NO2S/c1-6-8-10-11(9-7-2)13-16(14,15)12(3,4)5/h7-8,10-11,13H,2,6,9H2,1,3-5H3/b10-8-/t11-/m1/s1.
What are the key properties of 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide?
2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide has a molecular weight of 245.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4R,5Z)-octa-1,5-dien-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 89256506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).