4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C18H17ClFN3O4S — CID 86948999

IUPAC4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFN3O4S/c1-18(2,12-5-4-11(20)8-13(12)19)22-16(24)9-28-15-6-3-10(17(21)25)7-14(15)23(26)27/h3-8H,9H2,1-2H3,(H2,21,25)(H,22,24)
InChIKeyZFSYIACMFLOUMD-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.63
Rot. Bonds7

About 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 86948999) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID86948999
Molecular FormulaC18H17ClFN3O4S
Molecular Weight425.87 g/mol
Exact Mass425.06
IUPAC Name4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFN3O4S/c1-18(2,12-5-4-11(20)8-13(12)19)22-16(24)9-28-15-6-3-10(17(21)25)7-14(15)23(26)27/h3-8H,9H2,1-2H3,(H2,21,25)(H,22,24)
InChIKeyZFSYIACMFLOUMD-UHFFFAOYSA-N
XLogP3.63
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.63
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'}

Analyze 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 51150331
4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 86948999) is 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(C)(NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(F)cc1Cl.
What is the InChIKey of 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is ZFSYIACMFLOUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c1-18(2,12-5-4-11(20)8-13(12)19)22-16(24)9-28-15-6-3-10(17(21)25)7-14(15)23(26)27/h3-8H,9H2,1-2H3,(H2,21,25)(H,22,24).
What are the key properties of 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 425.87 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 86948999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).