1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C27H31N3O3S — CID 159941848

IUPAC1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(C2CCC(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C27H31N3O3S/c1-19-5-7-22(8-6-19)26-14-13-25(16-20(26)2)34(32,33)24-11-9-23(10-12-24)30-27(31)29-18-21-4-3-15-28-17-21/h3-12,15,17,20,25-26H,13-14,16,18H2,1-2H3,(H2,29,30,31)/t20-,25?,26?/m0/s1
InChIKeyOAZCXMRKPWQGRY-WOEOTAOXSA-N
MW477.63 g/mol
LogP5.46
Rot. Bonds6

About 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 159941848) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID159941848
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(C2CCC(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C27H31N3O3S/c1-19-5-7-22(8-6-19)26-14-13-25(16-20(26)2)34(32,33)24-11-9-23(10-12-24)30-27(31)29-18-21-4-3-15-28-17-21/h3-12,15,17,20,25-26H,13-14,16,18H2,1-2H3,(H2,29,30,31)/t20-,25?,26?/m0/s1
InChIKeyOAZCXMRKPWQGRY-WOEOTAOXSA-N
XLogP5.46
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618935
1-(pyridin-3-ylmethyl)-3-[4-[(2,4,6-trimethylcyclohexyl)sulfamoyl]phenyl]urea
CID 140925994
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140619044
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
N-cyclopentyl-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 56929064
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925929

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 159941848) is 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is Cc1ccc(C2CCC(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)C[C@@H]2C)cc1.
What is the InChIKey of 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is OAZCXMRKPWQGRY-WOEOTAOXSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-19-5-7-22(8-6-19)26-14-13-25(16-20(26)2)34(32,33)24-11-9-23(10-12-24)30-27(31)29-18-21-4-3-15-28-17-21/h3-12,15,17,20,25-26H,13-14,16,18H2,1-2H3,(H2,29,30,31)/t20-,25?,26?/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 477.63 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 159941848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).