(2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone

C19H21N3O5S — CID 47851346

IUPAC(2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)n2cccc/c2=N\C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-28(26,27)17-12-14(11-16(13-17)22(24)25)19(23)21-10-6-5-9-18(21)20-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3/b20-18+
InChIKeyQSQAHRGQCCUIQB-CZIZESTLSA-N
MW403.46 g/mol
LogP2.72
Rot. Bonds4

About (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone

(2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone (PubChem CID 47851346) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone
PubChem CID47851346
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)n2cccc/c2=N\C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-28(26,27)17-12-14(11-16(13-17)22(24)25)19(23)21-10-6-5-9-18(21)20-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3/b20-18+
InChIKeyQSQAHRGQCCUIQB-CZIZESTLSA-N
XLogP2.72
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone?
The IUPAC name of (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone (CID 47851346) is (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone.
What is the SMILES notation for (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone?
The canonical SMILES for (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone is CS(=O)(=O)c1cc(C(=O)n2cccc/c2=N\C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone?
The InChIKey is QSQAHRGQCCUIQB-CZIZESTLSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-28(26,27)17-12-14(11-16(13-17)22(24)25)19(23)21-10-6-5-9-18(21)20-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3/b20-18+.
What are the key properties of (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone?
(2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone has a molecular weight of 403.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone is sourced from PubChem (CID 47851346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).