2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

C31H38N6O4S — CID 135960694

IUPAC2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(O)c(N2CCNCC2C(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1
InChIInChI=1S/C31H38N6O4S/c32-30(33)22-12-15-27(38)25(18-22)37-17-16-35-19-26(37)29(21-6-2-1-3-7-21)31(39)36-23-13-10-20(11-14-23)24-8-4-5-9-28(24)42(34,40)41/h4-5,8-15,18,21,26,29,35,38H,1-3,6-7,16-17,19H2,(H3,32,33)(H,36,39)(H2,34,40,41)
InChIKeyNCFKJVVCTABRIA-UHFFFAOYSA-N
MW590.75 g/mol
LogP3.60
Rot. Bonds8

About 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 135960694) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID135960694
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC Name2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(O)c(N2CCNCC2C(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1
InChIInChI=1S/C31H38N6O4S/c32-30(33)22-12-15-27(38)25(18-22)37-17-16-35-19-26(37)29(21-6-2-1-3-7-21)31(39)36-23-13-10-20(11-14-23)24-8-4-5-9-28(24)42(34,40)41/h4-5,8-15,18,21,26,29,35,38H,1-3,6-7,16-17,19H2,(H3,32,33)(H,36,39)(H2,34,40,41)
InChIKeyNCFKJVVCTABRIA-UHFFFAOYSA-N
XLogP3.60
TPSA174.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 23646208
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 151427042
1-(3-carbamimidoylphenyl)-N-(4-phenyl-3-sulfamoylphenyl)piperidine-2-carboxamide
CID 10205895
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
2-(4-carbamimidoylphenoxy)-N-[3-(2-sulfamoylphenyl)phenyl]acetamide
CID 10295922
3-[6-phenyl-2-[[4-(2-sulfamoylphenyl)anilino]methyl]-1,4-diazepan-1-yl]benzenecarboximidamide
CID 142029725
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (CID 135960694) is 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is [H]/N=C(\N)c1ccc(O)c(N2CCNCC2C(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1.
What is the InChIKey of 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is NCFKJVVCTABRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4S/c32-30(33)22-12-15-27(38)25(18-22)37-17-16-35-19-26(37)29(21-6-2-1-3-7-21)31(39)36-23-13-10-20(11-14-23)24-8-4-5-9-28(24)42(34,40)41/h4-5,8-15,18,21,26,29,35,38H,1-3,6-7,16-17,19H2,(H3,32,33)(H,36,39)(H2,34,40,41).
What are the key properties of 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide has a molecular weight of 590.75 g/mol, XLogP of 3.60, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 135960694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).