4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C16H14ClN3O4S — CID 26894141

IUPAC4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O4S/c1-9-2-4-11(17)7-12(9)19-15(21)8-25-14-5-3-10(16(18)22)6-13(14)20(23)24/h2-7H,8H2,1H3,(H2,18,22)(H,19,21)
InChIKeyGZULNIIMLYPZPJ-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26894141) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26894141
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O4S/c1-9-2-4-11(17)7-12(9)19-15(21)8-25-14-5-3-10(16(18)22)6-13(14)20(23)24/h2-7H,8H2,1H3,(H2,18,22)(H,19,21)
InChIKeyGZULNIIMLYPZPJ-UHFFFAOYSA-N
XLogP3.39
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

4-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55708109
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
2-(2,5-dichlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7870436
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55613668
2-(4-amino-2-methylphenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 43302965
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26894141) is 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is Cc1ccc(Cl)cc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is GZULNIIMLYPZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-9-2-4-11(17)7-12(9)19-15(21)8-25-14-5-3-10(16(18)22)6-13(14)20(23)24/h2-7H,8H2,1H3,(H2,18,22)(H,19,21).
What are the key properties of 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 379.83 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26894141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).