4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C18H18N4O5S — CID 43059907

IUPAC4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCNC(=O)Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O5S/c1-20-16(23)8-11-2-5-13(6-3-11)21-17(24)10-28-15-7-4-12(18(19)25)9-14(15)22(26)27/h2-7,9H,8,10H2,1H3,(H2,19,25)(H,20,23)(H,21,24)
InChIKeyYKSFGDUTMYFWNR-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.71
Rot. Bonds8

About 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 43059907) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID43059907
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCNC(=O)Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O5S/c1-20-16(23)8-11-2-5-13(6-3-11)21-17(24)10-28-15-7-4-12(18(19)25)9-14(15)22(26)27/h2-7,9H,8,10H2,1H3,(H2,19,25)(H,20,23)(H,21,24)
InChIKeyYKSFGDUTMYFWNR-UHFFFAOYSA-N
XLogP1.71
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
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

3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55708109
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 43059907) is 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CNC(=O)Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is YKSFGDUTMYFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-20-16(23)8-11-2-5-13(6-3-11)21-17(24)10-28-15-7-4-12(18(19)25)9-14(15)22(26)27/h2-7,9H,8,10H2,1H3,(H2,19,25)(H,20,23)(H,21,24).
What are the key properties of 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 402.43 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 43059907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).