N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide

C16H20N4O4S2 — CID 69220738

IUPACN-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C#N.CS(=O)(=O)Nc1ccccc1CN
InChIInChI=1S/C8H12N2O2S.C8H8N2O2S/c2*1-13(11,12)10-8-5-3-2-4-7(8)6-9/h2-5,10H,6,9H2,1H3;2-5,10H,1H3
InChIKeySTTAEDZEOCYNKH-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.45
Rot. Bonds5

About N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide

N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide (PubChem CID 69220738) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide
PubChem CID69220738
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C#N.CS(=O)(=O)Nc1ccccc1CN
InChIInChI=1S/C8H12N2O2S.C8H8N2O2S/c2*1-13(11,12)10-8-5-3-2-4-7(8)6-9/h2-5,10H,6,9H2,1H3;2-5,10H,1H3
InChIKeySTTAEDZEOCYNKH-UHFFFAOYSA-N
XLogP1.45
TPSA142.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methanesulfonamido)phenyl]methanesulfonamide
CID 170547357
N-[2-(bromomethyl)phenyl]methanesulfonamide
CID 114296091
1-cyano-2-(diethylsulfamoylamino)benzene
CID 28785032
N-(2-cyanophenyl)butane-1-sulfonamide
CID 5065530
N-(2-cyanophenyl)benzenesulfonamide
CID 736007
N-[2-(2-hydroxyethyl)phenyl]methanesulfonamide
CID 117306913
N-[2-(aminomethyl)phenyl]-2-cyanopyridine-3-sulfonamide
CID 106598520
N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide
CID 18789726
2-(tert-butylsulfamoylamino)benzonitrile
CID 114807626
N-(2-cyano-5-methylphenyl)methanesulfonamide
CID 67099534
N-(2-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 28607000
N-(2-cyanophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54930145

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide?
The IUPAC name of N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide (CID 69220738) is N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide is CS(=O)(=O)Nc1ccccc1C#N.CS(=O)(=O)Nc1ccccc1CN.
What is the InChIKey of N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide?
The InChIKey is STTAEDZEOCYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S.C8H8N2O2S/c2*1-13(11,12)10-8-5-3-2-4-7(8)6-9/h2-5,10H,6,9H2,1H3;2-5,10H,1H3.
What are the key properties of N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide?
N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide is sourced from PubChem (CID 69220738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).