N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide

C20H15ClFN3O4S2 — CID 4135397

IUPACN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])NCc1cccs1
InChIInChI=1S/C20H15ClFN3O4S2/c21-13-4-5-16(15(22)9-13)24-20(27)12-3-6-18(17(8-12)25(28)29)31-11-19(26)23-10-14-2-1-7-30-14/h1-9H,10-11H2,(H,23,26)(H,24,27)
InChIKeyJFWQHRSRUGLMHJ-UHFFFAOYSA-N
MW479.94 g/mol
LogP5.11
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide

N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide (PubChem CID 4135397) has the molecular formula C20H15ClFN3O4S2 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide
PubChem CID4135397
Molecular FormulaC20H15ClFN3O4S2
Molecular Weight479.94 g/mol
Exact Mass479.02
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])NCc1cccs1
InChIInChI=1S/C20H15ClFN3O4S2/c21-13-4-5-16(15(22)9-13)24-20(27)12-3-6-18(17(8-12)25(28)29)31-11-19(26)23-10-14-2-1-7-30-14/h1-9H,10-11H2,(H,23,26)(H,24,27)
InChIKeyJFWQHRSRUGLMHJ-UHFFFAOYSA-N
XLogP5.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.11
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

2-chloro-5-nitro-N-thiophen-3-ylbenzamide
CID 60328362
N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzamide
CID 3371328
4-(2-Chlorobenzenesulfonyl)-N-(2-fluorophenyl)-3-nitrobenzamide
CID 4121565
(2S)-1-(3,4-dichlorophenyl)-4-(2-fluoro-5-nitrobenzoyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 168287088
4-[(2-Chloro-6-fluorophenyl)methyl]-3-oxo-N-[(thiophen-2-YL)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369830
(2Z)-N-(4-Chlorophenyl)-3-(3-nitrophenyl)-2-[(thiophen-2-YL)formamido]prop-2-enamide
CID 2265887
N-[(1E)-3-[(4-chlorophenyl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5347138
N-(4-Chloro-2-fluorophenyl)-3-nitro-4-{[2-oxo-2-(pyrrolidin-1-YL)ethyl]sulfanyl}benzamide
CID 3366332
N-(4-Chloro-2-fluorophenyl)-4-[(2-morpholino-2-oxoethyl)sulfanyl]-3-nitrobenzamide
CID 3366333
4-{[(Butylcarbamoyl)methyl]sulfanyl}-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide
CID 3366335
N-(4-Chloro-2-fluorophenyl)-3-nitro-4-{[(pentylcarbamoyl)methyl]sulfanyl}benzamide
CID 3366336
N-(4-Chloro-2-fluorophenyl)-4-({[(3-methylbutyl)carbamoyl]methyl}sulfanyl)-3-nitrobenzamide
CID 3366337

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide (CID 4135397) is N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide is O=C(CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-])NCc1cccs1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide?
The InChIKey is JFWQHRSRUGLMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O4S2/c21-13-4-5-16(15(22)9-13)24-20(27)12-3-6-18(17(8-12)25(28)29)31-11-19(26)23-10-14-2-1-7-30-14/h1-9H,10-11H2,(H,23,26)(H,24,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide?
N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide has a molecular weight of 479.94 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 4135397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).