1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea

C12H16N2O3S — CID 117063350

IUPAC1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccccc1S(=O)(=O)CC1CC1
InChIInChI=1S/C12H16N2O3S/c1-13-12(15)14-10-4-2-3-5-11(10)18(16,17)8-9-6-7-9/h2-5,9H,6-8H2,1H3,(H2,13,14,15)
InChIKeyINFAXOZVHQEITN-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.62
Rot. Bonds4

About 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea

1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea (PubChem CID 117063350) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea
PubChem CID117063350
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccccc1S(=O)(=O)CC1CC1
InChIInChI=1S/C12H16N2O3S/c1-13-12(15)14-10-4-2-3-5-11(10)18(16,17)8-9-6-7-9/h2-5,9H,6-8H2,1H3,(H2,13,14,15)
InChIKeyINFAXOZVHQEITN-UHFFFAOYSA-N
XLogP1.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62856138
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea?
The IUPAC name of 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea (CID 117063350) is 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea?
The canonical SMILES for 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea is CNC(=O)Nc1ccccc1S(=O)(=O)CC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea?
The InChIKey is INFAXOZVHQEITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-13-12(15)14-10-4-2-3-5-11(10)18(16,17)8-9-6-7-9/h2-5,9H,6-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea?
1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea has a molecular weight of 268.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylsulfonyl)phenyl]-3-methylurea is sourced from PubChem (CID 117063350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).