N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide

C16H17N3O5S2 — CID 9107095

IUPACN-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCNS(=O)(=O)c1cc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C16H17N3O5S2/c1-11-3-4-12(9-15(11)26(23,24)17-2)18-16(20)10-25-14-7-5-13(6-8-14)19(21)22/h3-9,17H,10H2,1-2H3,(H,18,20)
InChIKeyXHYLLJBCUKMQGN-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.54
Rot. Bonds7

About N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 9107095) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID9107095
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC NameN-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCNS(=O)(=O)c1cc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C16H17N3O5S2/c1-11-3-4-12(9-15(11)26(23,24)17-2)18-16(20)10-25-14-7-5-13(6-8-14)19(21)22/h3-9,17H,10H2,1-2H3,(H,18,20)
InChIKeyXHYLLJBCUKMQGN-UHFFFAOYSA-N
XLogP2.54
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
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

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-(2-chloro-4-nitrophenoxy)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 8587877
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(4-nitrophenyl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4593253
N-(4-methyl-3-sulfamoylphenyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35064694
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 34775135
N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 24646804
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 9107095) is N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide is CNS(=O)(=O)c1cc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)ccc1C.
What is the InChIKey of N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is XHYLLJBCUKMQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-11-3-4-12(9-15(11)26(23,24)17-2)18-16(20)10-25-14-7-5-13(6-8-14)19(21)22/h3-9,17H,10H2,1-2H3,(H,18,20).
What are the key properties of N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 395.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 9107095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).