4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C18H18ClN3O4S — CID 43059940

IUPAC4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O4S/c1-11(12-3-6-14(19)7-4-12)21(2)17(23)10-27-16-8-5-13(18(20)24)9-15(16)22(25)26/h3-9,11H,10H2,1-2H3,(H2,20,24)
InChIKeyHDWVNXOBSCCTOT-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.66
Rot. Bonds7

About 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 43059940) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID43059940
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O4S/c1-11(12-3-6-14(19)7-4-12)21(2)17(23)10-27-16-8-5-13(18(20)24)9-15(16)22(25)26/h3-9,11H,10H2,1-2H3,(H2,20,24)
InChIKeyHDWVNXOBSCCTOT-UHFFFAOYSA-N
XLogP3.66
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.66
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

4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31784606
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26995365
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26881208
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 43059940) is 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(c1ccc(Cl)cc1)N(C)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is HDWVNXOBSCCTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-11(12-3-6-14(19)7-4-12)21(2)17(23)10-27-16-8-5-13(18(20)24)9-15(16)22(25)26/h3-9,11H,10H2,1-2H3,(H2,20,24).
What are the key properties of 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 407.88 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 43059940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).