3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea

C27H33N5O4S — CID 21433308

IUPAC3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
SMILESCN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCCC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C27H33N5O4S/c1-32(25-17-14-21-8-6-7-11-24(21)30-25)27(34)28-19-18-20-12-15-23(16-13-20)37(35,36)31-26(33)29-22-9-4-2-3-5-10-22/h6-8,11-17,22H,2-5,9-10,18-19H2,1H3,(H,28,34)(H2,29,31,33)
InChIKeyBAEJWGCSEHAOSR-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.33
Rot. Bonds7

About 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea

3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea (PubChem CID 21433308) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea.

Molecular Properties

Compound Name3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
PubChem CID21433308
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
SMILESCN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCCC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C27H33N5O4S/c1-32(25-17-14-21-8-6-7-11-24(21)30-25)27(34)28-19-18-20-12-15-23(16-13-20)37(35,36)31-26(33)29-22-9-4-2-3-5-10-22/h6-8,11-17,22H,2-5,9-10,18-19H2,1H3,(H,28,34)(H2,29,31,33)
InChIKeyBAEJWGCSEHAOSR-UHFFFAOYSA-N
XLogP4.33
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
CID 21433331
3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea
CID 21433328
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-2-oxoquinoline-3-carboxamide
CID 13124471
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]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
1-cyclohexyl-3-naphthalen-2-ylsulfonylurea
CID 163441997
2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl-(6-methylpyrazin-2-yl)carbamic acid
CID 18782168
1-cyclopentyl-3-[2-(4-ethylsulfonylphenyl)ethyl]urea
CID 110776114
1-cyclohexyl-3-(4-phenoxyphenyl)sulfonylurea
CID 163582481

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
The IUPAC name of 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea (CID 21433308) is 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea.
What is the SMILES notation for 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
The canonical SMILES for 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea is CN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCCC2)cc1)c1ccc2ccccc2n1.
What is the InChIKey of 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
The InChIKey is BAEJWGCSEHAOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-32(25-17-14-21-8-6-7-11-24(21)30-25)27(34)28-19-18-20-12-15-23(16-13-20)37(35,36)31-26(33)29-22-9-4-2-3-5-10-22/h6-8,11-17,22H,2-5,9-10,18-19H2,1H3,(H,28,34)(H2,29,31,33).
What are the key properties of 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea has a molecular weight of 523.66 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea is sourced from PubChem (CID 21433308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).