3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride

C14H16ClNO4S — CID 65372154

IUPAC3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C14H16ClNO4S/c1-20-13-5-4-11(21(15,18)19)7-12(13)14(17)16-8-9-2-3-10(16)6-9/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyKPTKONOEOVTBIA-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.25
Rot. Bonds3

About 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride

3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride (PubChem CID 65372154) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
PubChem CID65372154
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C14H16ClNO4S/c1-20-13-5-4-11(21(15,18)19)7-12(13)14(17)16-8-9-2-3-10(16)6-9/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyKPTKONOEOVTBIA-UHFFFAOYSA-N
XLogP2.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81481969
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65372164
N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide
CID 166419554
3-acetyl-4-methoxybenzenesulfonyl chloride
CID 15579448
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
CID 65372148
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,3-dichlorobenzenesulfonyl chloride
CID 65371965
2-azabicyclo[2.2.1]heptan-2-yl-[5-methyl-2-(methylamino)phenyl]methanone
CID 62511342
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 98175322
(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone
CID 119747137

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride (CID 65372154) is 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1C(=O)N1CC2CCC1C2.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride?
The InChIKey is KPTKONOEOVTBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-20-13-5-4-11(21(15,18)19)7-12(13)14(17)16-8-9-2-3-10(16)6-9/h4-5,7,9-10H,2-3,6,8H2,1H3.
What are the key properties of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride?
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride has a molecular weight of 329.81 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 65372154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).