N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide

C17H25NO3S — CID 162639468

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-14(2)6-5-7-15(3)12-13-18-22(19,20)17-10-8-16(21-4)9-11-17/h6,8-12,18H,5,7,13H2,1-4H3/b15-12+
InChIKeyURYKLVMRRWYTHF-NTCAYCPXSA-N
MW323.46 g/mol
LogP3.67
Rot. Bonds8

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide (PubChem CID 162639468) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
PubChem CID162639468
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-14(2)6-5-7-15(3)12-13-18-22(19,20)17-10-8-16(21-4)9-11-17/h6,8-12,18H,5,7,13H2,1-4H3/b15-12+
InChIKeyURYKLVMRRWYTHF-NTCAYCPXSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 73443899
(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 18416888
5-(dimethylamino)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-2-sulfonamide
CID 162639530
N-(3,7-dimethylocta-2,6-dienyl)-4-methoxy-N-(4-methoxyphenyl)aniline
CID 69302470
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
CID 125499199
N-[(2E,6E)-2,6-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 101397381
(4E)-2-(4-methoxyphenyl)-5,9-dimethyldeca-4,8-dienoic acid
CID 10518482
N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192669

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide (CID 162639468) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide?
The InChIKey is URYKLVMRRWYTHF-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-14(2)6-5-7-15(3)12-13-18-22(19,20)17-10-8-16(21-4)9-11-17/h6,8-12,18H,5,7,13H2,1-4H3/b15-12+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide has a molecular weight of 323.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 162639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).