3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide

C16H22N2O2S — CID 43784813

IUPAC3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCC2CC3C=CC2C3)c1
InChIInChI=1S/C16H22N2O2S/c1-18(2)21(19,20)16-5-3-4-15(10-16)17-11-14-9-12-6-7-13(14)8-12/h3-7,10,12-14,17H,8-9,11H2,1-2H3
InChIKeyPZUJTPWQZYZGJT-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.56
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide

3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide (PubChem CID 43784813) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide
PubChem CID43784813
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCC2CC3C=CC2C3)c1
InChIInChI=1S/C16H22N2O2S/c1-18(2)21(19,20)16-5-3-4-15(10-16)17-11-14-9-12-6-7-13(14)8-12/h3-7,10,12-14,17H,8-9,11H2,1-2H3
InChIKeyPZUJTPWQZYZGJT-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)benzenesulfonamide
CID 43761234
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]aniline
CID 93281000
methyl N-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]carbamate
CID 60942839
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyridin-3-amine
CID 98119288
3-(heptylamino)-N,N-dimethylbenzenesulfonamide
CID 43715567
3-[(2-hydroxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43715556
3-(cyclopentylamino)-N,N-dimethylbenzenesulfonamide
CID 43715534
N,N-dimethyl-3-(piperidin-4-ylamino)benzenesulfonamide
CID 54906646
N,N-dimethyl-3-[(3-propan-2-ylcyclobutyl)amino]benzenesulfonamide
CID 103561319
6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43767737
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
3-[(2-chlorophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43232434

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide (CID 43784813) is 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCC2CC3C=CC2C3)c1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide?
The InChIKey is PZUJTPWQZYZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-18(2)21(19,20)16-5-3-4-15(10-16)17-11-14-9-12-6-7-13(14)8-12/h3-7,10,12-14,17H,8-9,11H2,1-2H3.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide?
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 43784813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).