N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide

C21H18N4O4S — CID 46424053

IUPACN-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C21H18N4O4S/c1-14(30-19-9-7-18(8-10-19)25(28)29)20(26)23-16-5-2-6-17(12-16)24-21(27)15-4-3-11-22-13-15/h2-14H,1H3,(H,23,26)(H,24,27)
InChIKeyULRMCGKXRRFLKT-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.36
Rot. Bonds7

About N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide

N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide (PubChem CID 46424053) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide
PubChem CID46424053
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C21H18N4O4S/c1-14(30-19-9-7-18(8-10-19)25(28)29)20(26)23-16-5-2-6-17(12-16)24-21(27)15-4-3-11-22-13-15/h2-14H,1H3,(H,23,26)(H,24,27)
InChIKeyULRMCGKXRRFLKT-UHFFFAOYSA-N
XLogP4.36
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
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

N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 21169434
4-[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
N-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188695
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18905317

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide (CID 46424053) is N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1.
What is the InChIKey of N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide?
The InChIKey is ULRMCGKXRRFLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-14(30-19-9-7-18(8-10-19)25(28)29)20(26)23-16-5-2-6-17(12-16)24-21(27)15-4-3-11-22-13-15/h2-14H,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide?
N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 46424053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).