3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea

C22H29N5O4S — CID 21433328

IUPAC3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea
SMILESCN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1)c1ccccn1
InChIInChI=1S/C22H29N5O4S/c1-27(20-9-5-6-15-23-20)22(29)24-16-14-17-10-12-19(13-11-17)32(30,31)26-21(28)25-18-7-3-2-4-8-18/h5-6,9-13,15,18H,2-4,7-8,14,16H2,1H3,(H,24,29)(H2,25,26,28)
InChIKeyDANPORWSQIYCPF-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.79
Rot. Bonds7

About 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea

3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea (PubChem CID 21433328) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea.

Molecular Properties

Compound Name3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea
PubChem CID21433328
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea
SMILESCN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1)c1ccccn1
InChIInChI=1S/C22H29N5O4S/c1-27(20-9-5-6-15-23-20)22(29)24-16-14-17-10-12-19(13-11-17)32(30,31)26-21(28)25-18-7-3-2-4-8-18/h5-6,9-13,15,18H,2-4,7-8,14,16H2,1H3,(H,24,29)(H2,25,26,28)
InChIKeyDANPORWSQIYCPF-UHFFFAOYSA-N
XLogP2.79
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
CID 21433308
3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
CID 21433331
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
CID 10346554
methyl 5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazine-2-carboxylate
CID 59767886
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-2-oxoquinoline-3-carboxamide
CID 13124471
1-cyclohexyl-3-(4-phenoxyphenyl)sulfonylurea
CID 163582481
1-cyclopentyl-3-[2-(4-ethylsulfonylphenyl)ethyl]urea
CID 110776114
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]ethanimidate
CID 100950927
2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl-(6-methylpyrazin-2-yl)carbamic acid
CID 18782168

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea?
The IUPAC name of 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea (CID 21433328) is 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea.
What is the SMILES notation for 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea?
The canonical SMILES for 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea is CN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1)c1ccccn1.
What is the InChIKey of 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea?
The InChIKey is DANPORWSQIYCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-27(20-9-5-6-15-23-20)22(29)24-16-14-17-10-12-19(13-11-17)32(30,31)26-21(28)25-18-7-3-2-4-8-18/h5-6,9-13,15,18H,2-4,7-8,14,16H2,1H3,(H,24,29)(H2,25,26,28).
What are the key properties of 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea?
3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea has a molecular weight of 459.57 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea is sourced from PubChem (CID 21433328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).