N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide

C27H41N6O7PS — CID 11578153

IUPACN-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CCNCc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1)OCC
InChIInChI=1S/C27H41N6O7PS/c1-3-39-41(36,40-4-2)17-16-28-18-23-19-31-25(20-30-23)26(34)29-15-14-21-10-12-24(13-11-21)42(37,38)33-27(35)32-22-8-6-5-7-9-22/h10-13,19-20,22,28H,3-9,14-18H2,1-2H3,(H,29,34)(H2,32,33,35)
InChIKeyYGTMHRJTORKWFT-UHFFFAOYSA-N
MW624.70 g/mol
LogP3.13
Rot. Bonds16

About N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide

N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide (PubChem CID 11578153) has the molecular formula C27H41N6O7PS and a molecular weight of 624.70 g/mol. Its IUPAC name is N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide
PubChem CID11578153
Molecular FormulaC27H41N6O7PS
Molecular Weight624.70 g/mol
Exact Mass624.25
IUPAC NameN-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CCNCc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1)OCC
InChIInChI=1S/C27H41N6O7PS/c1-3-39-41(36,40-4-2)17-16-28-18-23-19-31-25(20-30-23)26(34)29-15-14-21-10-12-24(13-11-21)42(37,38)33-27(35)32-22-8-6-5-7-9-22/h10-13,19-20,22,28H,3-9,14-18H2,1-2H3,(H,29,34)(H2,32,33,35)
InChIKeyYGTMHRJTORKWFT-UHFFFAOYSA-N
XLogP3.13
TPSA177.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.70
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate
CID 11563754
methyl 5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazine-2-carboxylate
CID 59767886
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
CID 10346554
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
2-diethoxyphosphorylethanamine;(4-isocyanatocyclohexyl)oxymethylbenzene;5-methyl-N-[2-[4-[(4-phenylmethoxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]pyrazine-2-carboxamide;[4-[[4-[2-[(5-methylpyrazine-2-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl] N-(2-diethoxyphosphorylethyl)carbamate;5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazine-2-carboxamide;4-phenylmethoxycyclohexane-1-carboxylic acid
CID 158135355
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea
CID 21433328
cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
CID 21433308
1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea
CID 145139595
3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
CID 21433331

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide (CID 11578153) is N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide is CCOP(=O)(CCNCc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1)OCC.
What is the InChIKey of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide?
The InChIKey is YGTMHRJTORKWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N6O7PS/c1-3-39-41(36,40-4-2)17-16-28-18-23-19-31-25(20-30-23)26(34)29-15-14-21-10-12-24(13-11-21)42(37,38)33-27(35)32-22-8-6-5-7-9-22/h10-13,19-20,22,28H,3-9,14-18H2,1-2H3,(H,29,34)(H2,32,33,35).
What are the key properties of N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide?
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide has a molecular weight of 624.70 g/mol, XLogP of 3.13, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11578153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).