[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate

C28H41N6O9PS — CID 11563754

IUPAC[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate
SMILESCCOP(=O)(CCNC(=O)OCc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1)OCC
InChIInChI=1S/C28H41N6O9PS/c1-3-42-44(38,43-4-2)17-16-30-28(37)41-20-23-18-32-25(19-31-23)26(35)29-15-14-21-10-12-24(13-11-21)45(39,40)34-27(36)33-22-8-6-5-7-9-22/h10-13,18-19,22H,3-9,14-17,20H2,1-2H3,(H,29,35)(H,30,37)(H2,33,34,36)
InChIKeyDVMTXUBVRQPTSM-UHFFFAOYSA-N
MW668.71 g/mol
LogP3.26
Rot. Bonds16

About [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate

[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate (PubChem CID 11563754) has the molecular formula C28H41N6O9PS and a molecular weight of 668.71 g/mol. Its IUPAC name is [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate.

Molecular Properties

Compound Name[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate
PubChem CID11563754
Molecular FormulaC28H41N6O9PS
Molecular Weight668.71 g/mol
Exact Mass668.24
IUPAC Name[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate
SMILESCCOP(=O)(CCNC(=O)OCc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1)OCC
InChIInChI=1S/C28H41N6O9PS/c1-3-42-44(38,43-4-2)17-16-30-28(37)41-20-23-18-32-25(19-31-23)26(35)29-15-14-21-10-12-24(13-11-21)45(39,40)34-27(36)33-22-8-6-5-7-9-22/h10-13,18-19,22H,3-9,14-17,20H2,1-2H3,(H,29,35)(H,30,37)(H2,33,34,36)
InChIKeyDVMTXUBVRQPTSM-UHFFFAOYSA-N
XLogP3.26
TPSA204.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.71
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide
CID 11578153
methyl 5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazine-2-carboxylate
CID 59767886
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
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
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 [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate?
The IUPAC name of [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate (CID 11563754) is [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate.
What is the SMILES notation for [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate?
The canonical SMILES for [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate is CCOP(=O)(CCNC(=O)OCc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1)OCC.
What is the InChIKey of [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate?
The InChIKey is DVMTXUBVRQPTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N6O9PS/c1-3-42-44(38,43-4-2)17-16-30-28(37)41-20-23-18-32-25(19-31-23)26(35)29-15-14-21-10-12-24(13-11-21)45(39,40)34-27(36)33-22-8-6-5-7-9-22/h10-13,18-19,22H,3-9,14-17,20H2,1-2H3,(H,29,35)(H,30,37)(H2,33,34,36).
What are the key properties of [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate?
[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate has a molecular weight of 668.71 g/mol, XLogP of 3.26, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate is sourced from PubChem (CID 11563754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).