N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide

C15H22N4O7S2 — CID 51954642

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O7S2/c1-10(2)18-28(25,26)12-3-4-13(14(7-12)19(21)22)16-8-15(20)17-11-5-6-27(23,24)9-11/h3-4,7,10-11,16,18H,5-6,8-9H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyLATGSGPUFMRYHG-NSHDSACASA-N
MW434.50 g/mol
LogP-0.00
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide (PubChem CID 51954642) has the molecular formula C15H22N4O7S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide
PubChem CID51954642
Molecular FormulaC15H22N4O7S2
Molecular Weight434.50 g/mol
Exact Mass434.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O7S2/c1-10(2)18-28(25,26)12-3-4-13(14(7-12)19(21)22)16-8-15(20)17-11-5-6-27(23,24)9-11/h3-4,7,10-11,16,18H,5-6,8-9H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyLATGSGPUFMRYHG-NSHDSACASA-N
XLogP-0.00
TPSA164.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 5-0.00
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-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide
CID 5041903
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide
CID 7825396
2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110600977
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55364871
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52526163
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-methylanilino)acetamide
CID 95141629

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide (CID 51954642) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide is CC(C)NS(=O)(=O)c1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide?
The InChIKey is LATGSGPUFMRYHG-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N4O7S2/c1-10(2)18-28(25,26)12-3-4-13(14(7-12)19(21)22)16-8-15(20)17-11-5-6-27(23,24)9-11/h3-4,7,10-11,16,18H,5-6,8-9H2,1-2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide has a molecular weight of 434.50 g/mol, XLogP of -0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide is sourced from PubChem (CID 51954642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).