1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C21H27N3O3S — CID 140618935

IUPAC1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC1CCCC(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1C
InChIInChI=1S/C21H27N3O3S/c1-15-5-3-7-20(16(15)2)28(26,27)19-10-8-18(9-11-19)24-21(25)23-14-17-6-4-12-22-13-17/h4,6,8-13,15-16,20H,3,5,7,14H2,1-2H3,(H2,23,24,25)
InChIKeyRYDDXKQONZEGFD-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140618935) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID140618935
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC1CCCC(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1C
InChIInChI=1S/C21H27N3O3S/c1-15-5-3-7-20(16(15)2)28(26,27)19-10-8-18(9-11-19)24-21(25)23-14-17-6-4-12-22-13-17/h4,6,8-13,15-16,20H,3,5,7,14H2,1-2H3,(H2,23,24,25)
InChIKeyRYDDXKQONZEGFD-UHFFFAOYSA-N
XLogP4.00
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925929
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140619044
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925920
1-[4-[(3S)-3-methyl-4-(4-methylphenyl)cyclohexyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 159941848
1-(pyridin-3-ylmethyl)-3-[4-[(2,4,6-trimethylcyclohexyl)sulfamoyl]phenyl]urea
CID 140925994
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71654930
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 140618935) is 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CC1CCCC(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1C.
What is the InChIKey of 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is RYDDXKQONZEGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-5-3-7-20(16(15)2)28(26,27)19-10-8-18(9-11-19)24-21(25)23-14-17-6-4-12-22-13-17/h4,6,8-13,15-16,20H,3,5,7,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 401.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140618935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).