2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide

C23H22N4O4S — CID 91094095

IUPAC2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC1c1cccc(C(N)=NO)c1
InChIInChI=1S/C23H22N4O4S/c24-21(27-29)16-5-3-4-15(12-16)19-13-23(19,22(25)28)17-10-8-14(9-11-17)18-6-1-2-7-20(18)32(26,30)31/h1-12,19,29H,13H2,(H2,24,27)(H2,25,28)(H2,26,30,31)
InChIKeyZQRAYHWUZXCHQI-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.01
Rot. Bonds6

About 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide

2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 91094095) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID91094095
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC1c1cccc(C(N)=NO)c1
InChIInChI=1S/C23H22N4O4S/c24-21(27-29)16-5-3-4-15(12-16)19-13-23(19,22(25)28)17-10-8-14(9-11-17)18-6-1-2-7-20(18)32(26,30)31/h1-12,19,29H,13H2,(H2,24,27)(H2,25,28)(H2,26,30,31)
InChIKeyZQRAYHWUZXCHQI-UHFFFAOYSA-N
XLogP2.01
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
CID 90894712
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 90924874
N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 90788215
4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 90766474
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]but-2-enamide
CID 142012260
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
CID 152758194
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide (CID 91094095) is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC1c1cccc(C(N)=NO)c1.
What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is ZQRAYHWUZXCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c24-21(27-29)16-5-3-4-15(12-16)19-13-23(19,22(25)28)17-10-8-14(9-11-17)18-6-1-2-7-20(18)32(26,30)31/h1-12,19,29H,13H2,(H2,24,27)(H2,25,28)(H2,26,30,31).
What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91094095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).