1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea

C24H28N2O5S2 — CID 10648709

IUPAC1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea
SMILESC#CC(C1CCCCC1)N(C(=O)NS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O5S2/c1-4-23(20-8-6-5-7-9-20)26(33(30,31)22-16-12-19(3)13-17-22)24(27)25-32(28,29)21-14-10-18(2)11-15-21/h1,10-17,20,23H,5-9H2,2-3H3,(H,25,27)
InChIKeyDSYJAESLEPSQLY-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.97
Rot. Bonds6

About 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea

1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea (PubChem CID 10648709) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea
PubChem CID10648709
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea
SMILESC#CC(C1CCCCC1)N(C(=O)NS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O5S2/c1-4-23(20-8-6-5-7-9-20)26(33(30,31)22-16-12-19(3)13-17-22)24(27)25-32(28,29)21-14-10-18(2)11-15-21/h1,10-17,20,23H,5-9H2,2-3H3,(H,25,27)
InChIKeyDSYJAESLEPSQLY-UHFFFAOYSA-N
XLogP3.97
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
3-[(4-chlorophenyl)sulfonylcarbamoyl]-1-cyclohexyl-1-(4-methylphenyl)sulfonylurea
CID 3255121
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylcyclohexanecarboxamide
CID 1350854
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
2-methyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 3434753
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
(4-methylphenyl)sulfonylurea;urea
CID 160676948
trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 6943892
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43835525

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea (CID 10648709) is 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea is C#CC(C1CCCCC1)N(C(=O)NS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea?
The InChIKey is DSYJAESLEPSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-4-23(20-8-6-5-7-9-20)26(33(30,31)22-16-12-19(3)13-17-22)24(27)25-32(28,29)21-14-10-18(2)11-15-21/h1,10-17,20,23H,5-9H2,2-3H3,(H,25,27).
What are the key properties of 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea?
1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea has a molecular weight of 488.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 10648709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).