6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide

C15H15N3O5S — CID 174921448

IUPAC6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cc2ncc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O5S/c1-2-24(22,23)12-5-3-10(4-6-12)7-13-14(18(20)21)8-11(9-17-13)15(16)19/h3-6,8-9H,2,7H2,1H3,(H2,16,19)
InChIKeyKAQYKDSGDFEEPR-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.47
Rot. Bonds6

About 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide

6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide (PubChem CID 174921448) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide
PubChem CID174921448
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cc2ncc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O5S/c1-2-24(22,23)12-5-3-10(4-6-12)7-13-14(18(20)21)8-11(9-17-13)15(16)19/h3-6,8-9H,2,7H2,1H3,(H2,16,19)
InChIKeyKAQYKDSGDFEEPR-UHFFFAOYSA-N
XLogP1.47
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 167495957
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CID 55613668
6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide
CID 146295176
3-ethyl-4-nitrobenzamide
CID 67525718
2-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 167377634
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
CID 63628246
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
(4-carbamoyl-2-nitrophenyl)boronic acid
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4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide (CID 174921448) is 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide is CCS(=O)(=O)c1ccc(Cc2ncc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is KAQYKDSGDFEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-2-24(22,23)12-5-3-10(4-6-12)7-13-14(18(20)21)8-11(9-17-13)15(16)19/h3-6,8-9H,2,7H2,1H3,(H2,16,19).
What are the key properties of 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide?
6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 349.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 174921448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).