N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline

C17H19NO2S — CID 61313567

IUPACN-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cccc(NC(c2ccccc2)C2CC2)c1
InChIInChI=1S/C17H19NO2S/c1-21(19,20)16-9-5-8-15(12-16)18-17(14-10-11-14)13-6-3-2-4-7-13/h2-9,12,14,17-18H,10-11H2,1H3
InChIKeyWEJWJLBFIFLZIU-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.65
Rot. Bonds5

About N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline

N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline (PubChem CID 61313567) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline
PubChem CID61313567
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline
SMILESCS(=O)(=O)c1cccc(NC(c2ccccc2)C2CC2)c1
InChIInChI=1S/C17H19NO2S/c1-21(19,20)16-9-5-8-15(12-16)18-17(14-10-11-14)13-6-3-2-4-7-13/h2-9,12,14,17-18H,10-11H2,1H3
InChIKeyWEJWJLBFIFLZIU-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(dicyclopropylmethyl)-3-methylsulfonylaniline
CID 54861516
3-[[cyclopropyl(phenyl)methyl]amino]benzamide
CID 61313756
4-[[cyclopropyl(phenyl)methyl]amino]benzenesulfonamide
CID 61313949
N-[(S)-cyclopropyl(phenyl)methyl]methanesulfonamide
CID 94197122
3,5-dichloro-N-[cyclopropyl(phenyl)methyl]aniline
CID 63422408
3-chloro-N-[(S)-cyclopropyl(phenyl)methyl]benzenesulfonamide
CID 30037407
4-[[cyclopropyl(phenyl)methyl]amino]phenol
CID 61313766
4-bromo-N-[cyclopropyl(phenyl)methyl]aniline
CID 63422798
3,5-dichloro-N-[cyclopropyl(phenyl)methyl]-4-fluoroaniline
CID 107572890
[(3,4-dimethylcyclohexyl)-(3-methylsulfonylphenyl)methyl]hydrazine
CID 105312315
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3-methoxyaniline
CID 43765565
N-[cyclopropyl(phenyl)methyl]-1-ethylsulfonylpropan-2-amine
CID 115898623

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline (CID 61313567) is N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline is CS(=O)(=O)c1cccc(NC(c2ccccc2)C2CC2)c1.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline?
The InChIKey is WEJWJLBFIFLZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-21(19,20)16-9-5-8-15(12-16)18-17(14-10-11-14)13-6-3-2-4-7-13/h2-9,12,14,17-18H,10-11H2,1H3.
What are the key properties of N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline?
N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline has a molecular weight of 301.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-3-methylsulfonylaniline is sourced from PubChem (CID 61313567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).