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

C19H29ClN2O3S — CID 132661488

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
SMILESCc1ccc(N(C(C)C(=O)NC2CCCCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H29ClN2O3S/c1-14-11-12-17(13-18(14)20)22(26(3,24)25)15(2)19(23)21-16-9-7-5-4-6-8-10-16/h11-13,15-16H,4-10H2,1-3H3,(H,21,23)
InChIKeySTVDPRXLVWNTLP-UHFFFAOYSA-N
MW400.97 g/mol
LogP4.03
Rot. Bonds5

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

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide (PubChem CID 132661488) has the molecular formula C19H29ClN2O3S and a molecular weight of 400.97 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
PubChem CID132661488
Molecular FormulaC19H29ClN2O3S
Molecular Weight400.97 g/mol
Exact Mass400.16
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
SMILESCc1ccc(N(C(C)C(=O)NC2CCCCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H29ClN2O3S/c1-14-11-12-17(13-18(14)20)22(26(3,24)25)15(2)19(23)21-16-9-7-5-4-6-8-10-16/h11-13,15-16H,4-10H2,1-3H3,(H,21,23)
InChIKeySTVDPRXLVWNTLP-UHFFFAOYSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cycloheptyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2969148
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 132664767
N-cyclohexyl-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 3355397
(2S)-N-cycloheptyl-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2236603
(2S)-N-cyclopentyl-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 95118270
(2R)-N-cyclohexyl-2-(N-methylsulfonylanilino)propanamide
CID 700516
2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 50946272
(2R)-N-cycloheptyl-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 8991594
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113144205
(2R)-N-cycloheptyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1326575
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 113154945
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 95119189

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide (CID 132661488) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide is Cc1ccc(N(C(C)C(=O)NC2CCCCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide?
The InChIKey is STVDPRXLVWNTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3S/c1-14-11-12-17(13-18(14)20)22(26(3,24)25)15(2)19(23)21-16-9-7-5-4-6-8-10-16/h11-13,15-16H,4-10H2,1-3H3,(H,21,23).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide has a molecular weight of 400.97 g/mol, XLogP of 4.03, 5 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-cyclooctylpropanamide is sourced from PubChem (CID 132661488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).