N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C20H21ClFN3O4S — CID 3366337

IUPACN-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)CCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClFN3O4S/c1-12(2)7-8-23-19(26)11-30-18-6-3-13(9-17(18)25(28)29)20(27)24-16-5-4-14(21)10-15(16)22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyZLXHWBYIMDGHSI-UHFFFAOYSA-N
MW453.92 g/mol
LogP4.89
Rot. Bonds9

About N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 3366337) has the molecular formula C20H21ClFN3O4S and a molecular weight of 453.92 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID3366337
Molecular FormulaC20H21ClFN3O4S
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCC(C)CCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClFN3O4S/c1-12(2)7-8-23-19(26)11-30-18-6-3-13(9-17(18)25(28)29)20(27)24-16-5-4-14(21)10-15(16)22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyZLXHWBYIMDGHSI-UHFFFAOYSA-N
XLogP4.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.89
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-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)benzamide
CID 2194290
N-{2-[(4-chlorophenyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2289101
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
CID 3402021
1-{4-[(2-Fluorobenzyl)thio]-3-nitrobenzoyl}-4-methylpiperidine
CID 4050233
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
1-{4-[(2-Chlorophenyl)thio]-3-nitrobenzoyl}-4-ethylpiperazine
CID 5139411

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 3366337) is N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is CC(C)CCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is ZLXHWBYIMDGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4S/c1-12(2)7-8-23-19(26)11-30-18-6-3-13(9-17(18)25(28)29)20(27)24-16-5-4-14(21)10-15(16)22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 453.92 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 3366337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).