4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide

C23H20ClN3O5S — CID 3371330

IUPAC4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClN3O5S/c1-32-20-9-5-4-8-18(20)26-23(29)15-10-11-21(19(12-15)27(30)31)33-14-22(28)25-13-16-6-2-3-7-17(16)24/h2-12H,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyYIJWDPNBUBIYSI-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.92
Rot. Bonds9

About 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide

4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide (PubChem CID 3371330) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
PubChem CID3371330
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClN3O5S/c1-32-20-9-5-4-8-18(20)26-23(29)15-10-11-21(19(12-15)27(30)31)33-14-22(28)25-13-16-6-2-3-7-17(16)24/h2-12H,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyYIJWDPNBUBIYSI-UHFFFAOYSA-N
XLogP4.92
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.92
H-Bond Donors ≤ 52
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

4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
CID 46371194
2-(2-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2342913
2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate
CID 3592651
1-[(2-chlorophenyl)methyl]-N-(2-methoxyphenyl)-6-oxopyridine-3-carboxamide
CID 8671416
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 9046111
4-N-(2-chlorophenyl)-1-N-[(2-methoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 109047395
N-(3-chloro-2-fluorophenyl)-4-methoxy-3-nitrobenzamide
CID 51145763
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide (CID 3371330) is 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide is COc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is YIJWDPNBUBIYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-32-20-9-5-4-8-18(20)26-23(29)15-10-11-21(19(12-15)27(30)31)33-14-22(28)25-13-16-6-2-3-7-17(16)24/h2-12H,13-14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 485.95 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 3371330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).