N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide

C20H22ClN5O5S — CID 174591565

IUPACN'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(N(C(=O)CC(N)=O)C(C)c2ccc(C(C)=O)c(Cl)c2S(N)(=O)=O)cc1
InChIInChI=1S/C20H22ClN5O5S/c1-10(14-7-8-15(11(2)27)18(21)19(14)32(25,30)31)26(17(29)9-16(22)28)13-5-3-12(4-6-13)20(23)24/h3-8,10H,9H2,1-2H3,(H2,22,28)(H3,23,24)(H2,25,30,31)
InChIKeyOQHLDEXXUBIYDC-UHFFFAOYSA-N
MW479.95 g/mol
LogP1.44
Rot. Bonds8

About N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide

N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide (PubChem CID 174591565) has the molecular formula C20H22ClN5O5S and a molecular weight of 479.95 g/mol. Its IUPAC name is N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide
PubChem CID174591565
Molecular FormulaC20H22ClN5O5S
Molecular Weight479.95 g/mol
Exact Mass479.10
IUPAC NameN'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide
SMILES[H]/N=C(\N)c1ccc(N(C(=O)CC(N)=O)C(C)c2ccc(C(C)=O)c(Cl)c2S(N)(=O)=O)cc1
InChIInChI=1S/C20H22ClN5O5S/c1-10(14-7-8-15(11(2)27)18(21)19(14)32(25,30)31)26(17(29)9-16(22)28)13-5-3-12(4-6-13)20(23)24/h3-8,10H,9H2,1-2H3,(H2,22,28)(H3,23,24)(H2,25,30,31)
InChIKeyOQHLDEXXUBIYDC-UHFFFAOYSA-N
XLogP1.44
TPSA190.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 68743788
4-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 55000060
4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide
CID 15340522
2-chloro-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 62947687
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
4-[ethyl(2-methylpropyl)amino]benzenecarboximidamide
CID 43273777
2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
CID 62947689
4-[bis(2-methylpropyl)amino]-2-chlorobenzenecarboximidamide
CID 55152073
4-(sulfamoylamino)benzenecarboximidamide
CID 114959670
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane
CID 160774903
2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
CID 113499629

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide?
The IUPAC name of N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide (CID 174591565) is N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide.
What is the SMILES notation for N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide?
The canonical SMILES for N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide is [H]/N=C(\N)c1ccc(N(C(=O)CC(N)=O)C(C)c2ccc(C(C)=O)c(Cl)c2S(N)(=O)=O)cc1.
What is the InChIKey of N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide?
The InChIKey is OQHLDEXXUBIYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5S/c1-10(14-7-8-15(11(2)27)18(21)19(14)32(25,30)31)26(17(29)9-16(22)28)13-5-3-12(4-6-13)20(23)24/h3-8,10H,9H2,1-2H3,(H2,22,28)(H3,23,24)(H2,25,30,31).
What are the key properties of N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide?
N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide has a molecular weight of 479.95 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-acetyl-3-chloro-2-sulfamoylphenyl)ethyl]-N'-(4-carbamimidoylphenyl)propanediamide is sourced from PubChem (CID 174591565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).