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

C17H24BrNO4S — CID 102413535

IUPAC2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N(C)CCC2=CCCCC2)cc1OC
InChIInChI=1S/C17H24BrNO4S/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
InChIKeyQXCVTXVHKSVVRV-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.98
Rot. Bonds7

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

2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 102413535) has the molecular formula C17H24BrNO4S and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
PubChem CID102413535
Molecular FormulaC17H24BrNO4S
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC Name2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N(C)CCC2=CCCCC2)cc1OC
InChIInChI=1S/C17H24BrNO4S/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
InChIKeyQXCVTXVHKSVVRV-UHFFFAOYSA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-iodo-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 102413540
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
2-bromo-4,5-dimethoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9188295
(2R)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 7568813
N-(1-aminopropan-2-yl)-2-bromo-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 119982428
5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
CID 25248838
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanamide
CID 42926952
methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
CID 81397930
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113159656
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
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 113053058

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide (CID 102413535) is 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)N(C)CCC2=CCCCC2)cc1OC.
What is the InChIKey of 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is QXCVTXVHKSVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4S/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 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 418.35 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 102413535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).