5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide

C15H15N3O3S — CID 2807262

IUPAC5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1
InChIInChI=1S/C15H15N3O3S/c1-10(2)22-14-4-3-12(18(20)21)9-13(14)15(19)17-11-5-7-16-8-6-11/h3-10H,1-2H3,(H,16,17,19)
InChIKeyOBWYUBJWSVJUEQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.74
Rot. Bonds5

About 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide

5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide (PubChem CID 2807262) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide
PubChem CID2807262
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1
InChIInChI=1S/C15H15N3O3S/c1-10(2)22-14-4-3-12(18(20)21)9-13(14)15(19)17-11-5-7-16-8-6-11/h3-10H,1-2H3,(H,16,17,19)
InChIKeyOBWYUBJWSVJUEQ-UHFFFAOYSA-N
XLogP3.74
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.74
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-fluoro-5-nitro-N-pyridin-4-ylbenzamide
CID 43377474
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide
CID 75443336
2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid
CID 120533439
5-nitro-N-(4-nitrophenyl)-2-propan-2-yloxybenzamide
CID 139678197
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
2-bromo-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 79240934
N-[3-[[2-(dimethylamino)-5-nitrobenzoyl]amino]phenyl]pyridine-4-carboxamide
CID 39677239
2-[(3-nitrobenzoyl)amino]-N-pyridin-4-ylbenzamide
CID 1313628
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
2,5-difluoro-4-nitro-N-pyridin-4-ylbenzamide
CID 115736086
2-amino-N-(5-methyl-3-pyridinyl)-5-nitrobenzamide
CID 102977040

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide?
The IUPAC name of 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide (CID 2807262) is 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide?
The canonical SMILES for 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide is CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1.
What is the InChIKey of 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide?
The InChIKey is OBWYUBJWSVJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10(2)22-14-4-3-12(18(20)21)9-13(14)15(19)17-11-5-7-16-8-6-11/h3-10H,1-2H3,(H,16,17,19).
What are the key properties of 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide?
5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide has a molecular weight of 317.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 2807262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).