2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile

C15H14N2O3S — CID 81201156

IUPAC2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2ccccc2C#N)c1
InChIInChI=1S/C15H14N2O3S/c1-20-13-6-7-14(17)15(8-13)21(18,19)10-12-5-3-2-4-11(12)9-16/h2-8H,10,17H2,1H3
InChIKeyOCBPNLBWLMFGBC-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.12
Rot. Bonds4

About 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile

2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile (PubChem CID 81201156) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
PubChem CID81201156
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2ccccc2C#N)c1
InChIInChI=1S/C15H14N2O3S/c1-20-13-6-7-14(17)15(8-13)21(18,19)10-12-5-3-2-4-11(12)9-16/h2-8H,10,17H2,1H3
InChIKeyOCBPNLBWLMFGBC-UHFFFAOYSA-N
XLogP2.12
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile (CID 81201156) is 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile is COc1ccc(N)c(S(=O)(=O)Cc2ccccc2C#N)c1.
What is the InChIKey of 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile?
The InChIKey is OCBPNLBWLMFGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-20-13-6-7-14(17)15(8-13)21(18,19)10-12-5-3-2-4-11(12)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile?
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile has a molecular weight of 302.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 81201156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).