4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide

C25H27N5O5S — CID 91127799

IUPAC4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
SMILESNC(=NO)c1cccc(NC2(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)CCOCC2)c1
InChIInChI=1S/C25H27N5O5S/c26-23(30-32)18-4-3-5-20(16-18)29-25(12-14-35-15-13-25)24(31)28-19-10-8-17(9-11-19)21-6-1-2-7-22(21)36(27,33)34/h1-11,16,29,32H,12-15H2,(H2,26,30)(H,28,31)(H2,27,33,34)
InChIKeySFXNHHPBGOLXKG-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.70
Rot. Bonds7

About 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide

4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide (PubChem CID 91127799) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
PubChem CID91127799
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
SMILESNC(=NO)c1cccc(NC2(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)CCOCC2)c1
InChIInChI=1S/C25H27N5O5S/c26-23(30-32)18-4-3-5-20(16-18)29-25(12-14-35-15-13-25)24(31)28-19-10-8-17(9-11-19)21-6-1-2-7-22(21)36(27,33)34/h1-11,16,29,32H,12-15H2,(H2,26,30)(H,28,31)(H2,27,33,34)
InChIKeySFXNHHPBGOLXKG-UHFFFAOYSA-N
XLogP2.70
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide
CID 91252583
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 177496755
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 91094095
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
(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
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 73460716

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide (CID 91127799) is 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide is NC(=NO)c1cccc(NC2(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)CCOCC2)c1.
What is the InChIKey of 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
The InChIKey is SFXNHHPBGOLXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c26-23(30-32)18-4-3-5-20(16-18)29-25(12-14-35-15-13-25)24(31)28-19-10-8-17(9-11-19)21-6-1-2-7-22(21)36(27,33)34/h1-11,16,29,32H,12-15H2,(H2,26,30)(H,28,31)(H2,27,33,34).
What are the key properties of 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide?
4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 2.70, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 91127799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).