1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

C24H33N5O3S — CID 166207451

IUPAC1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2ccnc(N3CCCC3)c2)cc1
InChIInChI=1S/C24H33N5O3S/c1-28(21-7-3-2-4-8-21)33(31,32)22-11-9-20(10-12-22)27-24(30)26-18-19-13-14-25-23(17-19)29-15-5-6-16-29/h9-14,17,21H,2-8,15-16,18H2,1H3,(H2,26,27,30)
InChIKeyVUIHHRVZRUXYOF-UHFFFAOYSA-N
MW471.63 g/mol
LogP3.96
Rot. Bonds7

About 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (PubChem CID 166207451) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
PubChem CID166207451
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2ccnc(N3CCCC3)c2)cc1
InChIInChI=1S/C24H33N5O3S/c1-28(21-7-3-2-4-8-21)33(31,32)22-11-9-20(10-12-22)27-24(30)26-18-19-13-14-25-23(17-19)29-15-5-6-16-29/h9-14,17,21H,2-8,15-16,18H2,1H3,(H2,26,27,30)
InChIKeyVUIHHRVZRUXYOF-UHFFFAOYSA-N
XLogP3.96
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
4-[methoxy(methyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55534313
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-hydroxycyclohexyl)urea
CID 111108523
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 86899195
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359
4-N,4-N-dimethyl-1-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 87003345
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]cyclopropanecarboxamide
CID 4924186
1-(5-methyl-1H-pyrazol-3-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 154800962
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 53498401

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (CID 166207451) is 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2ccnc(N3CCCC3)c2)cc1.
What is the InChIKey of 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is VUIHHRVZRUXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-28(21-7-3-2-4-8-21)33(31,32)22-11-9-20(10-12-22)27-24(30)26-18-19-13-14-25-23(17-19)29-15-5-6-16-29/h9-14,17,21H,2-8,15-16,18H2,1H3,(H2,26,27,30).
What are the key properties of 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 471.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 166207451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).