2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline

C15H17NO3S2 — CID 63237919

IUPAC2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
SMILESCc1c(N)cccc1CS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H17NO3S2/c1-11-12(4-3-5-15(11)16)10-20(17)13-6-8-14(9-7-13)21(2,18)19/h3-9H,10,16H2,1-2H3
InChIKeyBVQQEDAPSWPION-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.29
Rot. Bonds4

About 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline

2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline (PubChem CID 63237919) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
PubChem CID63237919
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
SMILESCc1c(N)cccc1CS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H17NO3S2/c1-11-12(4-3-5-15(11)16)10-20(17)13-6-8-14(9-7-13)21(2,18)19/h3-9H,10,16H2,1-2H3
InChIKeyBVQQEDAPSWPION-UHFFFAOYSA-N
XLogP2.29
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.29
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-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline (CID 63237919) is 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline is Cc1c(N)cccc1CS(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The InChIKey is BVQQEDAPSWPION-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-11-12(4-3-5-15(11)16)10-20(17)13-6-8-14(9-7-13)21(2,18)19/h3-9H,10,16H2,1-2H3.
What are the key properties of 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline has a molecular weight of 323.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 63237919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).