3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide

C18H16N4O3S — CID 85267047

IUPAC3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide
SMILESCc1ccc(SCC(=O)Nc2ccc(NC(=O)C(=O)C=[N+]=[N-])cc2)cc1
InChIInChI=1S/C18H16N4O3S/c1-12-2-8-15(9-3-12)26-11-17(24)21-13-4-6-14(7-5-13)22-18(25)16(23)10-20-19/h2-10H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyIFGPACTVGMPPDR-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.53
Rot. Bonds7

About 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide

3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide (PubChem CID 85267047) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide.

Molecular Properties

Compound Name3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide
PubChem CID85267047
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide
SMILESCc1ccc(SCC(=O)Nc2ccc(NC(=O)C(=O)C=[N+]=[N-])cc2)cc1
InChIInChI=1S/C18H16N4O3S/c1-12-2-8-15(9-3-12)26-11-17(24)21-13-4-6-14(7-5-13)22-18(25)16(23)10-20-19/h2-10H,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyIFGPACTVGMPPDR-UHFFFAOYSA-N
XLogP2.53
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
N-(4-ethylsulfonylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 39862572
N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 8752896
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79147675
N-[4-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22777218
N-(4-chloro-3-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 126184527
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 46568360
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109

Frequently Asked Questions

What is the IUPAC name of 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide?
The IUPAC name of 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide (CID 85267047) is 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide.
What is the SMILES notation for 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide?
The canonical SMILES for 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide is Cc1ccc(SCC(=O)Nc2ccc(NC(=O)C(=O)C=[N+]=[N-])cc2)cc1.
What is the InChIKey of 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide?
The InChIKey is IFGPACTVGMPPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-2-8-15(9-3-12)26-11-17(24)21-13-4-6-14(7-5-13)22-18(25)16(23)10-20-19/h2-10H,11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide?
3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide has a molecular weight of 368.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-N-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]-2-oxopropanamide is sourced from PubChem (CID 85267047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).