N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline

C17H19NO2S — CID 79969795

IUPACN-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2ccccc2C2CC2)cc1
InChIInChI=1S/C17H19NO2S/c1-21(19,20)16-10-8-15(9-11-16)18-12-14-4-2-3-5-17(14)13-6-7-13/h2-5,8-11,13,18H,6-7,12H2,1H3
InChIKeyHGRQESFFYXLRTR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.58
Rot. Bonds5

About N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline

N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline (PubChem CID 79969795) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline
PubChem CID79969795
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2ccccc2C2CC2)cc1
InChIInChI=1S/C17H19NO2S/c1-21(19,20)16-10-8-15(9-11-16)18-12-14-4-2-3-5-17(14)13-6-7-13/h2-5,8-11,13,18H,6-7,12H2,1H3
InChIKeyHGRQESFFYXLRTR-UHFFFAOYSA-N
XLogP3.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyclopropylphenyl)methylamino]benzonitrile
CID 79979257
N-[(2-cyclopropylphenyl)methyl]-2-ethylaniline
CID 79979547
N-[(2-cyclopropylphenyl)methyl]-2-methylpropan-2-amine
CID 79888960
N-[(2-cyclopropylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 79889051
N-[(2-cyclopropylphenyl)methyl]-3-(oxan-4-ylsulfonyl)aniline
CID 131963885
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642
N-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79884045
5-[(2-cyclopropylphenyl)methylamino]-2-fluorobenzamide
CID 79968726
N-[(2-cyclopropylphenyl)methyl]-3-ethoxyaniline
CID 79979514
N-[(3-ethyl-2-pyridinyl)methyl]-4-methylsulfonylaniline
CID 82739933
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
CID 66160835
5-[(2-cyclopropylphenyl)methylamino]-2-fluorobenzonitrile
CID 79979673

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline (CID 79969795) is N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCc2ccccc2C2CC2)cc1.
What is the InChIKey of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline?
The InChIKey is HGRQESFFYXLRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-21(19,20)16-10-8-15(9-11-16)18-12-14-4-2-3-5-17(14)13-6-7-13/h2-5,8-11,13,18H,6-7,12H2,1H3.
What are the key properties of N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline?
N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline has a molecular weight of 301.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 79969795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).