1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene

C12H16N3O4S- — CID 118426421

IUPAC1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene
SMILESCCC(=O)Nc1ccc(C(=O)NCCNS(=O)[O-])cc1
InChIInChI=1S/C12H17N3O4S/c1-2-11(16)15-10-5-3-9(4-6-10)12(17)13-7-8-14-20(18)19/h3-6,14H,2,7-8H2,1H3,(H,13,17)(H,15,16)(H,18,19)/p-1
InChIKeyAOWDITYZXUIQDW-UHFFFAOYSA-M
MW298.34 g/mol
LogP0.15
Rot. Bonds7

About 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene

1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene (PubChem CID 118426421) has the molecular formula C12H16N3O4S- and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene.

Molecular Properties

Compound Name1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene
PubChem CID118426421
Molecular FormulaC12H16N3O4S-
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC Name1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene
SMILESCCC(=O)Nc1ccc(C(=O)NCCNS(=O)[O-])cc1
InChIInChI=1S/C12H17N3O4S/c1-2-11(16)15-10-5-3-9(4-6-10)12(17)13-7-8-14-20(18)19/h3-6,14H,2,7-8H2,1H3,(H,13,17)(H,15,16)(H,18,19)/p-1
InChIKeyAOWDITYZXUIQDW-UHFFFAOYSA-M
XLogP0.15
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(propanoylamino)-N-[2-(propanoylamino)ethyl]benzamide
CID 121062260
N-hexyl-4-(propanoylamino)benzamide
CID 17257310
N-[2-[(4-tert-butylphenyl)carbamoylamino]ethyl]-4-(propanoylamino)benzamide
CID 121063298
N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-(propanoylamino)benzamide
CID 121063265
N-[2-[(2-methylphenyl)carbamoylamino]ethyl]-4-(propanoylamino)benzamide
CID 121063287
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
N-[4-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]propanamide
CID 54790881
4-phenyl-N-[4-[2-(propanoylamino)ethylcarbamoyl]phenyl]benzamide
CID 121062289
4-[(4-methoxybenzoyl)amino]-N-[2-(propanoylamino)ethyl]benzamide
CID 121062271
N,N'-bis[4-(propylcarbamoyl)phenyl]hexanediamide
CID 17219362
N,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360

Frequently Asked Questions

What is the IUPAC name of 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene?
The IUPAC name of 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene (CID 118426421) is 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene.
What is the SMILES notation for 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene?
The canonical SMILES for 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene is CCC(=O)Nc1ccc(C(=O)NCCNS(=O)[O-])cc1.
What is the InChIKey of 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene?
The InChIKey is AOWDITYZXUIQDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N3O4S/c1-2-11(16)15-10-5-3-9(4-6-10)12(17)13-7-8-14-20(18)19/h3-6,14H,2,7-8H2,1H3,(H,13,17)(H,15,16)(H,18,19)/p-1.
What are the key properties of 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene?
1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene has a molecular weight of 298.34 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propanoylamino)-4-[2-(sulfinatoamino)ethylcarbamoyl]benzene is sourced from PubChem (CID 118426421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).