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

C25H29N5O4S — CID 21433331

IUPAC3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
SMILESCN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C25H29N5O4S/c1-30(23-15-12-19-6-2-5-9-22(19)28-23)25(32)26-17-16-18-10-13-21(14-11-18)35(33,34)29-24(31)27-20-7-3-4-8-20/h2,5-6,9-15,20H,3-4,7-8,16-17H2,1H3,(H,26,32)(H2,27,29,31)
InChIKeyKNWMXVFKLPVPRN-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.55
Rot. Bonds7

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

3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea (PubChem CID 21433331) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea.

Molecular Properties

Compound Name3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
PubChem CID21433331
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
SMILESCN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C25H29N5O4S/c1-30(23-15-12-19-6-2-5-9-22(19)28-23)25(32)26-17-16-18-10-13-21(14-11-18)35(33,34)29-24(31)27-20-7-3-4-8-20/h2,5-6,9-15,20H,3-4,7-8,16-17H2,1H3,(H,26,32)(H2,27,29,31)
InChIKeyKNWMXVFKLPVPRN-UHFFFAOYSA-N
XLogP3.55
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.55
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-(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
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
2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl-(6-methylpyrazin-2-yl)carbamic acid
CID 18782168
1-cyclohexyl-3-naphthalen-2-ylsulfonylurea
CID 163441997
1-cyclohexyl-3-(4-phenoxyphenyl)sulfonylurea
CID 163582481

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
The IUPAC name of 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea (CID 21433331) is 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea.
What is the SMILES notation for 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
The canonical SMILES for 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea is CN(C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1)c1ccc2ccccc2n1.
What is the InChIKey of 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
The InChIKey is KNWMXVFKLPVPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-30(23-15-12-19-6-2-5-9-22(19)28-23)25(32)26-17-16-18-10-13-21(14-11-18)35(33,34)29-24(31)27-20-7-3-4-8-20/h2,5-6,9-15,20H,3-4,7-8,16-17H2,1H3,(H,26,32)(H2,27,29,31).
What are the key properties of 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea?
3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea has a molecular weight of 495.61 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea is sourced from PubChem (CID 21433331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).