2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide

C22H21N5O4S — CID 90924874

IUPAC2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC1c1cccc(C(N)=NO)c1
InChIInChI=1S/C22H21N5O4S/c23-20(27-29)14-5-3-4-13(10-14)17-11-22(17,21(24)28)19-9-8-15(12-26-19)16-6-1-2-7-18(16)32(25,30)31/h1-10,12,17,29H,11H2,(H2,23,27)(H2,24,28)(H2,25,30,31)
InChIKeyJTAYLVLGMMOOID-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.40
Rot. Bonds6

About 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide

2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 90924874) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID90924874
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC1c1cccc(C(N)=NO)c1
InChIInChI=1S/C22H21N5O4S/c23-20(27-29)14-5-3-4-13(10-14)17-11-22(17,21(24)28)19-9-8-15(12-26-19)16-6-1-2-7-18(16)32(25,30)31/h1-10,12,17,29H,11H2,(H2,23,27)(H2,24,28)(H2,25,30,31)
InChIKeyJTAYLVLGMMOOID-UHFFFAOYSA-N
XLogP1.40
TPSA174.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.40
H-Bond Donors ≤ 54
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

2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 91094095
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
CID 90894712
(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]but-2-enamide
CID 142012260
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
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
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
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
CID 152758194
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 90924874) is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC1c1cccc(C(N)=NO)c1.
What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is JTAYLVLGMMOOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c23-20(27-29)14-5-3-4-13(10-14)17-11-22(17,21(24)28)19-9-8-15(12-26-19)16-6-1-2-7-18(16)32(25,30)31/h1-10,12,17,29H,11H2,(H2,23,27)(H2,24,28)(H2,25,30,31).
What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90924874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).