N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide

C20H24N4O6S — CID 24614716

IUPACN-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide
SMILESO=C(CNc1cc([N+](=O)[O-])ccc1NCCO)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H24N4O6S/c25-10-9-21-18-7-6-16(24(27)28)12-19(18)22-13-20(26)23(15-4-2-1-3-5-15)17-8-11-31(29,30)14-17/h1-7,12,17,21-22,25H,8-11,13-14H2
InChIKeyVQEDMWBORBHAKW-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.63
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide (PubChem CID 24614716) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide
PubChem CID24614716
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide
SMILESO=C(CNc1cc([N+](=O)[O-])ccc1NCCO)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H24N4O6S/c25-10-9-21-18-7-6-16(24(27)28)12-19(18)22-13-20(26)23(15-4-2-1-3-5-15)17-8-11-31(29,30)14-17/h1-7,12,17,21-22,25H,8-11,13-14H2
InChIKeyVQEDMWBORBHAKW-UHFFFAOYSA-N
XLogP1.63
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
CID 45354865
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614734
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide
CID 7864995
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 47018357
2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 39975418
2-(3-acetylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 25355616
2-[4-(diethylsulfamoyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614670
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
N-(2,5-dichlorophenyl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 9104529
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 46537081

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide (CID 24614716) is N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide is O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)N(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide?
The InChIKey is VQEDMWBORBHAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c25-10-9-21-18-7-6-16(24(27)28)12-19(18)22-13-20(26)23(15-4-2-1-3-5-15)17-8-11-31(29,30)14-17/h1-7,12,17,21-22,25H,8-11,13-14H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide has a molecular weight of 448.50 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide is sourced from PubChem (CID 24614716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).