4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C16H13ClN4O5S — CID 30806223

IUPAC4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O5S/c17-11-3-2-9(6-10(11)16(19)24)20-14(22)7-27-13-4-1-8(15(18)23)5-12(13)21(25)26/h1-6H,7H2,(H2,18,23)(H2,19,24)(H,20,22)
InChIKeyNIPGRZLLGPPZPD-UHFFFAOYSA-N
MW408.82 g/mol
LogP2.18
Rot. Bonds7

About 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 30806223) has the molecular formula C16H13ClN4O5S and a molecular weight of 408.82 g/mol. Its IUPAC name is 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID30806223
Molecular FormulaC16H13ClN4O5S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC Name4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O5S/c17-11-3-2-9(6-10(11)16(19)24)20-14(22)7-27-13-4-1-8(15(18)23)5-12(13)21(25)26/h1-6H,7H2,(H2,18,23)(H2,19,24)(H,20,22)
InChIKeyNIPGRZLLGPPZPD-UHFFFAOYSA-N
XLogP2.18
TPSA158.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 52.18
H-Bond Donors ≤ 53
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

3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 30806223) is 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is NIPGRZLLGPPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S/c17-11-3-2-9(6-10(11)16(19)24)20-14(22)7-27-13-4-1-8(15(18)23)5-12(13)21(25)26/h1-6H,7H2,(H2,18,23)(H2,19,24)(H,20,22).
What are the key properties of 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 408.82 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 30806223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).