N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide

C17H24INO4S — CID 102413540

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(I)c(S(=O)(=O)N(C)CCC2=CCCCC2)cc1OC
InChIInChI=1S/C17H24INO4S/c1-19(10-9-13-7-5-4-6-8-13)24(20,21)17-12-16(23-3)15(22-2)11-14(17)18/h7,11-12H,4-6,8-10H2,1-3H3
InChIKeyNQLNDSPJZMHHJG-UHFFFAOYSA-N
MW465.35 g/mol
LogP3.82
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 102413540) has the molecular formula C17H24INO4S and a molecular weight of 465.35 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide
PubChem CID102413540
Molecular FormulaC17H24INO4S
Molecular Weight465.35 g/mol
Exact Mass465.05
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(I)c(S(=O)(=O)N(C)CCC2=CCCCC2)cc1OC
InChIInChI=1S/C17H24INO4S/c1-19(10-9-13-7-5-4-6-8-13)24(20,21)17-12-16(23-3)15(22-2)11-14(17)18/h7,11-12H,4-6,8-10H2,1-3H3
InChIKeyNQLNDSPJZMHHJG-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 102413535
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide
CID 42926952
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
CID 838037
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2176255
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
4-[2-(cyclohexen-1-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 61147188
N-[2-(cyclohexen-1-yl)ethyl]-4-fluoro-3-methoxybenzenesulfonamide
CID 8721900
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113159656
4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 25248835
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
2-[(5-chloro-2-ethoxyphenyl)sulfonyl-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 30167908
N-(2-aminoethyl)-4,5-dimethoxy-N,2-dimethylbenzenesulfonamide
CID 55104084

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide (CID 102413540) is N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide is COc1cc(I)c(S(=O)(=O)N(C)CCC2=CCCCC2)cc1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is NQLNDSPJZMHHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO4S/c1-19(10-9-13-7-5-4-6-8-13)24(20,21)17-12-16(23-3)15(22-2)11-14(17)18/h7,11-12H,4-6,8-10H2,1-3H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 465.35 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 102413540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).