N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide

C16H21NO4S — CID 6471449

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC3C=CC2C3)cc1OC
InChIInChI=1S/C16H21NO4S/c1-20-15-6-5-14(9-16(15)21-2)22(18,19)17-10-13-8-11-3-4-12(13)7-11/h3-6,9,11-13,17H,7-8,10H2,1-2H3
InChIKeyXHLFNVPBYCNQPZ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.19
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 6471449) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide
PubChem CID6471449
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC3C=CC2C3)cc1OC
InChIInChI=1S/C16H21NO4S/c1-20-15-6-5-14(9-16(15)21-2)22(18,19)17-10-13-8-11-3-4-12(13)7-11/h3-6,9,11-13,17H,7-8,10H2,1-2H3
InChIKeyXHLFNVPBYCNQPZ-UHFFFAOYSA-N
XLogP2.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide (CID 6471449) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CC3C=CC2C3)cc1OC.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is XHLFNVPBYCNQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-20-15-6-5-14(9-16(15)21-2)22(18,19)17-10-13-8-11-3-4-12(13)7-11/h3-6,9,11-13,17H,7-8,10H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 323.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 6471449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).