1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane

C22H37Cl2N3O3S — CID 173136289

IUPAC1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
SMILESC.C.O=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1)NC1CCCCCCC1
InChIInChI=1S/C20H29Cl2N3O3S.2CH4/c21-16-8-9-19(18(22)12-16)29(27,28)25-11-10-15(14-25)13-23-20(26)24-17-6-4-2-1-3-5-7-17;;/h8-9,12,15,17H,1-7,10-11,13-14H2,(H2,23,24,26);2*1H4
InChIKeyCAHBYWLHSJZWDT-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.69
Rot. Bonds5

About 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane

1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane (PubChem CID 173136289) has the molecular formula C22H37Cl2N3O3S and a molecular weight of 494.53 g/mol. Its IUPAC name is 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane.

Molecular Properties

Compound Name1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
PubChem CID173136289
Molecular FormulaC22H37Cl2N3O3S
Molecular Weight494.53 g/mol
Exact Mass493.19
IUPAC Name1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
SMILESC.C.O=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1)NC1CCCCCCC1
InChIInChI=1S/C20H29Cl2N3O3S.2CH4/c21-16-8-9-19(18(22)12-16)29(27,28)25-11-10-15(14-25)13-23-20(26)24-17-6-4-2-1-3-5-7-17;;/h8-9,12,15,17H,1-7,10-11,13-14H2,(H2,23,24,26);2*1H4
InChIKeyCAHBYWLHSJZWDT-UHFFFAOYSA-N
XLogP5.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136420
1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea
CID 173136543
[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 134374890
1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea
CID 173136881
[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 66570215
1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 77144746
(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 98008354
(1R,5R,7R)-N-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]methyl]tetracyclo[5.3.1.03,9.05,9]undecane-3-carboxamide
CID 70267962
2-[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-N-morpholin-4-ylacetamide
CID 24961532
3-(2,4-dichlorophenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]propanamide
CID 71910674
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
1-cyclopentyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 110749371

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane?
The IUPAC name of 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane (CID 173136289) is 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane.
What is the SMILES notation for 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane?
The canonical SMILES for 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane is C.C.O=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane?
The InChIKey is CAHBYWLHSJZWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O3S.2CH4/c21-16-8-9-19(18(22)12-16)29(27,28)25-11-10-15(14-25)13-23-20(26)24-17-6-4-2-1-3-5-7-17;;/h8-9,12,15,17H,1-7,10-11,13-14H2,(H2,23,24,26);2*1H4.
What are the key properties of 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane?
1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane has a molecular weight of 494.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane is sourced from PubChem (CID 173136289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).