2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide

C20H18N4O5S — CID 2897415

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1
InChIInChI=1S/C20H18N4O5S/c25-20(22-14-16-10-12-21-13-11-16)15-23(17-6-8-18(9-7-17)24(26)27)30(28,29)19-4-2-1-3-5-19/h1-13H,14-15H2,(H,22,25)
InChIKeyHFUVMSMVAPWQOP-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.50
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 2897415) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID2897415
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1
InChIInChI=1S/C20H18N4O5S/c25-20(22-14-16-10-12-21-13-11-16)15-23(17-6-8-18(9-7-17)24(26)27)30(28,29)19-4-2-1-3-5-19/h1-13H,14-15H2,(H,22,25)
InChIKeyHFUVMSMVAPWQOP-UHFFFAOYSA-N
XLogP2.50
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.50
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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 2896431
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 1137711
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 1318042
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
CID 126035787
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265589
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(pyridin-2-ylmethyl)acetamide
CID 1118184
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-cyclopentylacetamide
CID 2883874
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide (CID 2897415) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide is O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is HFUVMSMVAPWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-20(22-14-16-10-12-21-13-11-16)15-23(17-6-8-18(9-7-17)24(26)27)30(28,29)19-4-2-1-3-5-19/h1-13H,14-15H2,(H,22,25).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 426.45 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 2897415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).