2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide

C20H31ClN2O3S — CID 132664767

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
SMILESCCC(C(=O)NC1CCCCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H31ClN2O3S/c1-4-19(20(24)22-16-10-8-6-5-7-9-11-16)23(27(3,25)26)17-13-12-15(2)18(21)14-17/h12-14,16,19H,4-11H2,1-3H3,(H,22,24)
InChIKeyCNFPQHFVVGSUMG-UHFFFAOYSA-N
MW415.00 g/mol
LogP4.42
Rot. Bonds6

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide (PubChem CID 132664767) has the molecular formula C20H31ClN2O3S and a molecular weight of 415.00 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
PubChem CID132664767
Molecular FormulaC20H31ClN2O3S
Molecular Weight415.00 g/mol
Exact Mass414.17
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
SMILESCCC(C(=O)NC1CCCCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H31ClN2O3S/c1-4-19(20(24)22-16-10-8-6-5-7-9-11-16)23(27(3,25)26)17-13-12-15(2)18(21)14-17/h12-14,16,19H,4-11H2,1-3H3,(H,22,24)
InChIKeyCNFPQHFVVGSUMG-UHFFFAOYSA-N
XLogP4.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
CID 132661488
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
CID 132667077
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524796
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100578440
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 113154945
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166298
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633470
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132636116
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113144205
N-cycloheptyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2969148

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide (CID 132664767) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide is CCC(C(=O)NC1CCCCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
The InChIKey is CNFPQHFVVGSUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O3S/c1-4-19(20(24)22-16-10-8-6-5-7-9-11-16)23(27(3,25)26)17-13-12-15(2)18(21)14-17/h12-14,16,19H,4-11H2,1-3H3,(H,22,24).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide has a molecular weight of 415.00 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide is sourced from PubChem (CID 132664767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).