2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide

C19H22N4O4S — CID 9316962

IUPAC2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCN(C)C(=O)CSc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O4S/c1-22(2)18(24)13-28-17-6-4-3-5-16(17)19(25)21-12-11-20-14-7-9-15(10-8-14)23(26)27/h3-10,20H,11-13H2,1-2H3,(H,21,25)
InChIKeyYCDRPGOLGDLVFM-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.62
Rot. Bonds9

About 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 9316962) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID9316962
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCN(C)C(=O)CSc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O4S/c1-22(2)18(24)13-28-17-6-4-3-5-16(17)19(25)21-12-11-20-14-7-9-15(10-8-14)23(26)27/h3-10,20H,11-13H2,1-2H3,(H,21,25)
InChIKeyYCDRPGOLGDLVFM-UHFFFAOYSA-N
XLogP2.62
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 29201392
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)benzamide
CID 51200205
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205
2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
CID 2883203
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 51289033
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide (CID 9316962) is 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide is CN(C)C(=O)CSc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is YCDRPGOLGDLVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-22(2)18(24)13-28-17-6-4-3-5-16(17)19(25)21-12-11-20-14-7-9-15(10-8-14)23(26)27/h3-10,20H,11-13H2,1-2H3,(H,21,25).
What are the key properties of 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 402.48 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 9316962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).