1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide

C16H18N2O2S — CID 61115929

IUPAC1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
SMILESNc1ccc(CS(=O)(=O)NCC2Cc3ccccc32)cc1
InChIInChI=1S/C16H18N2O2S/c17-15-7-5-12(6-8-15)11-21(19,20)18-10-14-9-13-3-1-2-4-16(13)14/h1-8,14,18H,9-11,17H2
InChIKeyQVOQKMVTBLPCCY-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.03
Rot. Bonds5

About 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide

1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide (PubChem CID 61115929) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
PubChem CID61115929
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
SMILESNc1ccc(CS(=O)(=O)NCC2Cc3ccccc32)cc1
InChIInChI=1S/C16H18N2O2S/c17-15-7-5-12(6-8-15)11-21(19,20)18-10-14-9-13-3-1-2-4-16(13)14/h1-8,14,18H,9-11,17H2
InChIKeyQVOQKMVTBLPCCY-UHFFFAOYSA-N
XLogP2.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
CID 61116120
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide
CID 61384267
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-hydroxyethanesulfonamide
CID 79578516
3-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzenesulfonamide
CID 66407564
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyridine-3-sulfonamide
CID 66407159
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzenesulfonamide
CID 61113853
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 167791280
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
6-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloropyridine-3-sulfonamide
CID 66407160
1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide
CID 110723309
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanopropane-1-sulfonamide
CID 66408014

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
The IUPAC name of 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide (CID 61115929) is 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
The canonical SMILES for 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide is Nc1ccc(CS(=O)(=O)NCC2Cc3ccccc32)cc1.
What is the InChIKey of 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
The InChIKey is QVOQKMVTBLPCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-15-7-5-12(6-8-15)11-21(19,20)18-10-14-9-13-3-1-2-4-16(13)14/h1-8,14,18H,9-11,17H2.
What are the key properties of 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide?
1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide is sourced from PubChem (CID 61115929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).