N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide

C20H28Cl2N2O3S — CID 173136420

IUPACN-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1)C1CCCCCCC1
InChIInChI=1S/C20H28Cl2N2O3S/c21-17-8-9-19(18(22)12-17)28(26,27)24-11-10-15(14-24)13-23-20(25)16-6-4-2-1-3-5-7-16/h8-9,12,15-16H,1-7,10-11,13-14H2,(H,23,25)
InChIKeyPOAZCDHHUQUZSI-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.48
Rot. Bonds5

About N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide

N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide (PubChem CID 173136420) has the molecular formula C20H28Cl2N2O3S and a molecular weight of 447.43 g/mol. Its IUPAC name is N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
PubChem CID173136420
Molecular FormulaC20H28Cl2N2O3S
Molecular Weight447.43 g/mol
Exact Mass446.12
IUPAC NameN-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1)C1CCCCCCC1
InChIInChI=1S/C20H28Cl2N2O3S/c21-17-8-9-19(18(22)12-17)28(26,27)24-11-10-15(14-24)13-23-20(25)16-6-4-2-1-3-5-7-16/h8-9,12,15-16H,1-7,10-11,13-14H2,(H,23,25)
InChIKeyPOAZCDHHUQUZSI-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
CID 173136289
[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 134374890
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136747
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
CID 173136746
N-[[1-(3-chlorophenyl)sulfonylazetidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136687
N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173135990
1-(4-chlorophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 3214745
[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 66570215
(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
1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 77144746
(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 98008354
4-[(cyclooctanecarbonylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;methane
CID 173135978

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The IUPAC name of N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide (CID 173136420) is N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The canonical SMILES for N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide is O=C(NCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1)C1CCCCCCC1.
What is the InChIKey of N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The InChIKey is POAZCDHHUQUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O3S/c21-17-8-9-19(18(22)12-17)28(26,27)24-11-10-15(14-24)13-23-20(25)16-6-4-2-1-3-5-7-16/h8-9,12,15-16H,1-7,10-11,13-14H2,(H,23,25).
What are the key properties of N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide has a molecular weight of 447.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide is sourced from PubChem (CID 173136420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).