1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea

C20H30ClN3O3S — CID 173136543

IUPAC1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCCCC1
InChIInChI=1S/C20H30ClN3O3S/c21-17-8-10-19(11-9-17)28(26,27)24-13-12-16(15-24)14-22-20(25)23-18-6-4-2-1-3-5-7-18/h8-11,16,18H,1-7,12-15H2,(H2,22,23,25)
InChIKeyRODCFDHTKICPDU-UHFFFAOYSA-N
MW428.00 g/mol
LogP3.76
Rot. Bonds5

About 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea

1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea (PubChem CID 173136543) has the molecular formula C20H30ClN3O3S and a molecular weight of 428.00 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea
PubChem CID173136543
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC Name1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCCCC1
InChIInChI=1S/C20H30ClN3O3S/c21-17-8-10-19(11-9-17)28(26,27)24-13-12-16(15-24)14-22-20(25)23-18-6-4-2-1-3-5-7-18/h8-11,16,18H,1-7,12-15H2,(H2,22,23,25)
InChIKeyRODCFDHTKICPDU-UHFFFAOYSA-N
XLogP3.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea
CID 173136881
1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
CID 173136289
1-(4-chlorophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 3214745
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(cyclohexylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 42570671
1-cyclohexyl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822758
N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173135990
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropylacetamide
CID 46294933
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 95140290
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrrolidine-1-carboxamide
CID 1477706

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea?
The IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea (CID 173136543) is 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea is O=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCCCC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea?
The InChIKey is RODCFDHTKICPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3S/c21-17-8-10-19(11-9-17)28(26,27)24-13-12-16(15-24)14-22-20(25)23-18-6-4-2-1-3-5-7-18/h8-11,16,18H,1-7,12-15H2,(H2,22,23,25).
What are the key properties of 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea?
1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea has a molecular weight of 428.00 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methyl]-3-cyclooctylurea is sourced from PubChem (CID 173136543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).