1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea

C23H26N6O4S — CID 90984063

IUPAC1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
SMILESCCCN(NC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C23H26N6O4S/c1-2-14-29(19-7-5-6-17(15-19)22(24)28-31)27-23(30)26-18-12-10-16(11-13-18)20-8-3-4-9-21(20)34(25,32)33/h3-13,15,31H,2,14H2,1H3,(H2,24,28)(H2,25,32,33)(H2,26,27,30)
InChIKeyGCGURSVBIKMRPW-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.05
Rot. Bonds8

About 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea

1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea (PubChem CID 90984063) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
PubChem CID90984063
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
SMILESCCCN(NC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=NO)c1
InChIInChI=1S/C23H26N6O4S/c1-2-14-29(19-7-5-6-17(15-19)22(24)28-31)27-23(30)26-18-12-10-16(11-13-18)20-8-3-4-9-21(20)34(25,32)33/h3-13,15,31H,2,14H2,1H3,(H2,24,28)(H2,25,32,33)(H2,26,27,30)
InChIKeyGCGURSVBIKMRPW-UHFFFAOYSA-N
XLogP3.05
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 177496755
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 73460716
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 90766474
(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]but-2-enamide
CID 142012260
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
CID 152758194

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea?
The IUPAC name of 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea (CID 90984063) is 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea.
What is the SMILES notation for 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea?
The canonical SMILES for 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea is CCCN(NC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=NO)c1.
What is the InChIKey of 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea?
The InChIKey is GCGURSVBIKMRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-2-14-29(19-7-5-6-17(15-19)22(24)28-31)27-23(30)26-18-12-10-16(11-13-18)20-8-3-4-9-21(20)34(25,32)33/h3-13,15,31H,2,14H2,1H3,(H2,24,28)(H2,25,32,33)(H2,26,27,30).
What are the key properties of 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea?
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea has a molecular weight of 482.57 g/mol, XLogP of 3.05, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea is sourced from PubChem (CID 90984063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).