N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide

C19H21N3O4S — CID 9479640

IUPACN-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4S/c1-13-8-9-14(2)15(10-13)20-18(23)11-21(3)19(24)12-27-17-7-5-4-6-16(17)22(25)26/h4-10H,11-12H2,1-3H3,(H,20,23)
InChIKeyDHVNILIPBJYCQA-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.40
Rot. Bonds7

About N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide

N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide (PubChem CID 9479640) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide
PubChem CID9479640
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4S/c1-13-8-9-14(2)15(10-13)20-18(23)11-21(3)19(24)12-27-17-7-5-4-6-16(17)22(25)26/h4-10H,11-12H2,1-3H3,(H,20,23)
InChIKeyDHVNILIPBJYCQA-UHFFFAOYSA-N
XLogP3.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dimethylphenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9041125
N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide
CID 8605333
N-(2-bromophenyl)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]acetamide
CID 27801085
2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 7816336
benzhydryl-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9035467
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807
N-(2-nitrophenyl)-2-(N,2,5-trimethylanilino)acetamide
CID 47060051
2-(2,3-dihydroindol-1-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9028083
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569068
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9160779
2-(2-amino-4-methylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 43302578
2-(2-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 126187085

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide (CID 9479640) is N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide?
The InChIKey is DHVNILIPBJYCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-8-9-14(2)15(10-13)20-18(23)11-21(3)19(24)12-27-17-7-5-4-6-16(17)22(25)26/h4-10H,11-12H2,1-3H3,(H,20,23).
What are the key properties of N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide?
N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide has a molecular weight of 387.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 9479640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).