N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C21H16ClN3O4S — CID 18905041

IUPACN-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O4S/c22-15-5-2-6-16(11-15)23-20(26)13-30-19-9-3-7-17(12-19)24-21(27)14-4-1-8-18(10-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)
InChIKeyVJRFCYYCOHQPPE-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.23
Rot. Bonds7

About N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905041) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID18905041
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC NameN-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O4S/c22-15-5-2-6-16(11-15)23-20(26)13-30-19-9-3-7-17(12-19)24-21(27)14-4-1-8-18(10-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)
InChIKeyVJRFCYYCOHQPPE-UHFFFAOYSA-N
XLogP5.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.23
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

N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895925

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18905041) is N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1cccc(Cl)c1.
What is the InChIKey of N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is VJRFCYYCOHQPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c22-15-5-2-6-16(11-15)23-20(26)13-30-19-9-3-7-17(12-19)24-21(27)14-4-1-8-18(10-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 441.90 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).