2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide

C18H19N3O4S — CID 29201392

IUPAC2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2SCC(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4S/c1-12-8-9-13(10-15(12)21(24)25)19-18(23)14-6-4-5-7-16(14)26-11-17(22)20(2)3/h4-10H,11H2,1-3H3,(H,19,23)
InChIKeyKTMWTNZJYWLDTQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.34
Rot. Bonds6

About 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide (PubChem CID 29201392) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide
PubChem CID29201392
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2SCC(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4S/c1-12-8-9-13(10-15(12)21(24)25)19-18(23)14-6-4-5-7-16(14)26-11-17(22)20(2)3/h4-10H,11H2,1-3H3,(H,19,23)
InChIKeyKTMWTNZJYWLDTQ-UHFFFAOYSA-N
XLogP3.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.34
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

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 51289033
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9316962
N-(4-chloro-2-methylphenyl)-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 92614894
2-(2-methoxyethoxy)-N-(4-methyl-3-nitrophenyl)benzamide
CID 60567354
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-phenylmethoxyphenyl)benzamide
CID 9034683
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(2-fluoro-4-methylphenyl)benzamide
CID 43016105
N-(4-methyl-3-nitrophenyl)quinoline-4-carboxamide
CID 134008354
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 17469397
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 55530532

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide (CID 29201392) is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide is Cc1ccc(NC(=O)c2ccccc2SCC(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide?
The InChIKey is KTMWTNZJYWLDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-8-9-13(10-15(12)21(24)25)19-18(23)14-6-4-5-7-16(14)26-11-17(22)20(2)3/h4-10H,11H2,1-3H3,(H,19,23).
What are the key properties of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide?
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide has a molecular weight of 373.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 29201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).