N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide

C27H30N4O4S — CID 90788215

IUPACN-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILESNC(=NO)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCC2)c1
InChIInChI=1S/C27H30N4O4S/c28-27(30-33)22-7-5-6-20(16-22)18-31(23-8-1-2-9-23)26(32)17-19-12-14-21(15-13-19)24-10-3-4-11-25(24)36(29,34)35/h3-7,10-16,23,33H,1-2,8-9,17-18H2,(H2,28,30)(H2,29,34,35)
InChIKeyFWYRWCFRXKMXCO-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.61
Rot. Bonds8

About N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide

N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 90788215) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID90788215
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC NameN-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILESNC(=NO)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCC2)c1
InChIInChI=1S/C27H30N4O4S/c28-27(30-33)22-7-5-6-20(16-22)18-31(23-8-1-2-9-23)26(32)17-19-12-14-21(15-13-19)24-10-3-4-11-25(24)36(29,34)35/h3-7,10-16,23,33H,1-2,8-9,17-18H2,(H2,28,30)(H2,29,34,35)
InChIKeyFWYRWCFRXKMXCO-UHFFFAOYSA-N
XLogP3.61
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.61
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide (CID 90788215) is N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide is NC(=NO)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is FWYRWCFRXKMXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c28-27(30-33)22-7-5-6-20(16-22)18-31(23-8-1-2-9-23)26(32)17-19-12-14-21(15-13-19)24-10-3-4-11-25(24)36(29,34)35/h3-7,10-16,23,33H,1-2,8-9,17-18H2,(H2,28,30)(H2,29,34,35).
What are the key properties of N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide?
N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide has a molecular weight of 506.63 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 90788215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).