(3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone

C16H18N2O3S — CID 18267880

IUPAC(3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCC(C)/N=c1\ccccn1C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18N2O3S/c1-12(2)17-15-9-4-5-10-18(15)16(19)13-7-6-8-14(11-13)22(3,20)21/h4-12H,1-3H3/b17-15+
InChIKeyMAAHBRQXKYDEHF-BMRADRMJSA-N
MW318.40 g/mol
LogP1.89
Rot. Bonds3

About (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone

(3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone (PubChem CID 18267880) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone
PubChem CID18267880
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCC(C)/N=c1\ccccn1C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18N2O3S/c1-12(2)17-15-9-4-5-10-18(15)16(19)13-7-6-8-14(11-13)22(3,20)21/h4-12H,1-3H3/b17-15+
InChIKeyMAAHBRQXKYDEHF-BMRADRMJSA-N
XLogP1.89
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone?
The IUPAC name of (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone (CID 18267880) is (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone?
The canonical SMILES for (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone is CC(C)/N=c1\ccccn1C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone?
The InChIKey is MAAHBRQXKYDEHF-BMRADRMJSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12(2)17-15-9-4-5-10-18(15)16(19)13-7-6-8-14(11-13)22(3,20)21/h4-12H,1-3H3/b17-15+.
What are the key properties of (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone?
(3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone has a molecular weight of 318.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-(2-propan-2-ylimino-1-pyridinyl)methanone is sourced from PubChem (CID 18267880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).