N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline

C12H17NO2S — CID 43685183

IUPACN-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)cc1NCC1CC1
InChIInChI=1S/C12H17NO2S/c1-9-3-6-11(16(2,14)15)7-12(9)13-8-10-4-5-10/h3,6-7,10,13H,4-5,8H2,1-2H3
InChIKeyJNMWQYVVAVJUIF-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.22
Rot. Bonds4

About N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline

N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline (PubChem CID 43685183) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
PubChem CID43685183
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)cc1NCC1CC1
InChIInChI=1S/C12H17NO2S/c1-9-3-6-11(16(2,14)15)7-12(9)13-8-10-4-5-10/h3,6-7,10,13H,4-5,8H2,1-2H3
InChIKeyJNMWQYVVAVJUIF-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylmethylamino)-4-methylbenzenesulfonamide
CID 43744206
1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63243524
4-[(2-amino-4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106120085
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-methylsulfonylaniline
CID 62655982
3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide
CID 129365495
N-(dicyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
CID 43685167
3-(cyclohex-3-en-1-ylmethylamino)-N,4-dimethylbenzenesulfonamide
CID 43752019
2-methyl-2-[(2-methyl-5-methylsulfonylanilino)methyl]butan-1-ol
CID 81412818
2-(2-methyl-5-methylsulfonylanilino)-N,N-di(propan-2-yl)acetamide
CID 25353073
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
N-(2-methyl-5-methylsulfonylphenyl)oxan-4-amine
CID 43685079
N-(2,2-dimethylcyclopentyl)-2-methyl-5-methylsulfonylaniline
CID 79860379

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline?
The IUPAC name of N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline (CID 43685183) is N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline.
What is the SMILES notation for N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline?
The canonical SMILES for N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline is Cc1ccc(S(C)(=O)=O)cc1NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline?
The InChIKey is JNMWQYVVAVJUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-3-6-11(16(2,14)15)7-12(9)13-8-10-4-5-10/h3,6-7,10,13H,4-5,8H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline?
N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline has a molecular weight of 239.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-methyl-5-methylsulfonylaniline is sourced from PubChem (CID 43685183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).