2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline

C14H15NO3S2 — CID 63237875

IUPAC2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
SMILESCS(=O)(=O)c1ccc(S(=O)Cc2ccccc2N)cc1
InChIInChI=1S/C14H15NO3S2/c1-20(17,18)13-8-6-12(7-9-13)19(16)10-11-4-2-3-5-14(11)15/h2-9H,10,15H2,1H3
InChIKeyNEYWGCPNPJZFIP-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.98
Rot. Bonds4

About 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline

2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline (PubChem CID 63237875) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
PubChem CID63237875
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
SMILESCS(=O)(=O)c1ccc(S(=O)Cc2ccccc2N)cc1
InChIInChI=1S/C14H15NO3S2/c1-20(17,18)13-8-6-12(7-9-13)19(16)10-11-4-2-3-5-14(11)15/h2-9H,10,15H2,1H3
InChIKeyNEYWGCPNPJZFIP-UHFFFAOYSA-N
XLogP1.98
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline (CID 63237875) is 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline is CS(=O)(=O)c1ccc(S(=O)Cc2ccccc2N)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The InChIKey is NEYWGCPNPJZFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-20(17,18)13-8-6-12(7-9-13)19(16)10-11-4-2-3-5-14(11)15/h2-9H,10,15H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline has a molecular weight of 309.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 63237875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).