4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C21H22N4O6S — CID 32862416

IUPAC4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O6S/c22-20(27)16-5-6-18(17(11-16)25(29)30)32-13-19(26)23-12-14-1-3-15(4-2-14)21(28)24-7-9-31-10-8-24/h1-6,11H,7-10,12-13H2,(H2,22,27)(H,23,26)
InChIKeyARNSUBPRDPRMEO-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.57
Rot. Bonds8

About 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 32862416) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID32862416
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O6S/c22-20(27)16-5-6-18(17(11-16)25(29)30)32-13-19(26)23-12-14-1-3-15(4-2-14)21(28)24-7-9-31-10-8-24/h1-6,11H,7-10,12-13H2,(H2,22,27)(H,23,26)
InChIKeyARNSUBPRDPRMEO-UHFFFAOYSA-N
XLogP1.57
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26909849

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 32862416) is 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is ARNSUBPRDPRMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c22-20(27)16-5-6-18(17(11-16)25(29)30)32-13-19(26)23-12-14-1-3-15(4-2-14)21(28)24-7-9-31-10-8-24/h1-6,11H,7-10,12-13H2,(H2,22,27)(H,23,26).
What are the key properties of 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 458.50 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 32862416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).