N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline

C14H17N3O2S — CID 66162319

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NCc1cncn1C1CC1
InChIInChI=1S/C14H17N3O2S/c1-20(18,19)14-5-3-2-4-13(14)16-9-12-8-15-10-17(12)11-6-7-11/h2-5,8,10-11,16H,6-7,9H2,1H3
InChIKeyLOXKSENHBVRBHN-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.23
Rot. Bonds5

About N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline

N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline (PubChem CID 66162319) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline
PubChem CID66162319
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NCc1cncn1C1CC1
InChIInChI=1S/C14H17N3O2S/c1-20(18,19)14-5-3-2-4-13(14)16-9-12-8-15-10-17(12)11-6-7-11/h2-5,8,10-11,16H,6-7,9H2,1H3
InChIKeyLOXKSENHBVRBHN-UHFFFAOYSA-N
XLogP2.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline (CID 66162319) is N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline is CS(=O)(=O)c1ccccc1NCc1cncn1C1CC1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline?
The InChIKey is LOXKSENHBVRBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-20(18,19)14-5-3-2-4-13(14)16-9-12-8-15-10-17(12)11-6-7-11/h2-5,8,10-11,16H,6-7,9H2,1H3.
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline?
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline has a molecular weight of 291.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 66162319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).