2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide

C19H15N3O3S — CID 10406534

IUPAC2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cccnc1SCc1ccccc1
InChIInChI=1S/C19H15N3O3S/c23-18(21-15-8-10-16(11-9-15)22(24)25)17-7-4-12-20-19(17)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,23)
InChIKeyQZXSPJYTFSHHPE-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.53
Rot. Bonds6

About 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide

2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide (PubChem CID 10406534) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide
PubChem CID10406534
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cccnc1SCc1ccccc1
InChIInChI=1S/C19H15N3O3S/c23-18(21-15-8-10-16(11-9-15)22(24)25)17-7-4-12-20-19(17)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,23)
InChIKeyQZXSPJYTFSHHPE-UHFFFAOYSA-N
XLogP4.53
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide
CID 23093814
1-benzyl-N-(4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620241
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 55760209
2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 926631
N-(4-hydroxyphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11846554
2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40833710
N-(4-chlorophenyl)-2-(quinolin-6-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11847040
2-pentylsulfanyl-N-phenylpyridine-3-carboxamide
CID 15015989
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide
CID 43025505
2-methylsulfanyl-N-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 2446896
N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide
CID 14499997

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide (CID 10406534) is 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide?
The InChIKey is QZXSPJYTFSHHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-18(21-15-8-10-16(11-9-15)22(24)25)17-7-4-12-20-19(17)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,23).
What are the key properties of 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide?
2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 10406534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).