4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide

C15H20ClNO4S — CID 25248835

IUPAC4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2=CCCCC2)c(OC)cc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-20-13-9-15(14(21-2)8-12(13)16)22(18,19)17-10-11-6-4-3-5-7-11/h6,8-9,17H,3-5,7,10H2,1-2H3
InChIKeyJKDAGJOIOLSWSW-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.14
Rot. Bonds6

About 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide

4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 25248835) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide
PubChem CID25248835
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2=CCCCC2)c(OC)cc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-20-13-9-15(14(21-2)8-12(13)16)22(18,19)17-10-11-6-4-3-5-7-11/h6,8-9,17H,3-5,7,10H2,1-2H3
InChIKeyJKDAGJOIOLSWSW-UHFFFAOYSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(cyclohexen-1-ylmethyl)-2-methoxy-4-methylbenzenesulfonamide
CID 25248838
4-chloro-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 2243556
N-(cyclohexen-1-ylmethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 100542921
4-chloro-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2968373
4-chloro-N-cycloheptyl-2,5-dimethoxybenzenesulfonamide
CID 2200633
N-(cyclohexen-1-ylmethyl)-4-ethoxynaphthalene-1-sulfonamide
CID 25248834
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3703700
5-bromo-2,4-dimethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721839
4-bromo-5-fluoro-2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721894
1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine
CID 116661458
4-chloro-2,5-dimethoxy-N-(2-methylphenyl)benzenesulfonamide
CID 163343299
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 43870887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide (CID 25248835) is 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCC2=CCCCC2)c(OC)cc1Cl.
What is the InChIKey of 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is JKDAGJOIOLSWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-20-13-9-15(14(21-2)8-12(13)16)22(18,19)17-10-11-6-4-3-5-7-11/h6,8-9,17H,3-5,7,10H2,1-2H3.
What are the key properties of 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide?
4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide has a molecular weight of 345.85 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyclohexen-1-ylmethyl)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 25248835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).