N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C21H19N3O5S2 — CID 1320235

IUPACN-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O5S2/c1-30-18-11-7-8-16(14-18)22-21(25)15-23(17-9-3-2-4-10-17)31(28,29)20-13-6-5-12-19(20)24(26)27/h2-14H,15H2,1H3,(H,22,25)
InChIKeyAEEGQOZJNSNSEE-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.15
Rot. Bonds8

About N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 1320235) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID1320235
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC NameN-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O5S2/c1-30-18-11-7-8-16(14-18)22-21(25)15-23(17-9-3-2-4-10-17)31(28,29)20-13-6-5-12-19(20)24(26)27/h2-14H,15H2,1H3,(H,22,25)
InChIKeyAEEGQOZJNSNSEE-UHFFFAOYSA-N
XLogP4.15
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.15
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

N-(3-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1318812
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2928712
N-(3-chloro-4-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1310867
N-(2,6-difluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2209477
4-[[2-(N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide
CID 51345106
2-(N-(2-nitrophenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1319342
N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2278637
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889940
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126034145
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2174929
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 1320235) is N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is AEEGQOZJNSNSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-30-18-11-7-8-16(14-18)22-21(25)15-23(17-9-3-2-4-10-17)31(28,29)20-13-6-5-12-19(20)24(26)27/h2-14H,15H2,1H3,(H,22,25).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 457.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 1320235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).