3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C19H27ClN2O3S — CID 113144180

IUPAC3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCc1ccc(N(CCC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H27ClN2O3S/c1-15-8-9-17(14-18(15)20)22(26(2,24)25)13-11-19(23)21-12-10-16-6-4-3-5-7-16/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,21,23)
InChIKeyPKNXRSCWKZIOON-UHFFFAOYSA-N
MW398.96 g/mol
LogP3.81
Rot. Bonds8

About 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 113144180) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID113144180
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCc1ccc(N(CCC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H27ClN2O3S/c1-15-8-9-17(14-18(15)20)22(26(2,24)25)13-11-19(23)21-12-10-16-6-4-3-5-7-16/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,21,23)
InChIKeyPKNXRSCWKZIOON-UHFFFAOYSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-acetyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113145310
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113144169
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylamino)-N-methylsulfonylanilino]acetamide
CID 113156112
N-[2-(cyclohexen-1-yl)ethyl]-3-[cyclohexyl(methylsulfonyl)amino]propanamide
CID 113137374
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113144205
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113144201
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 100786990
3-(N-acetyl-3,5-dichloroanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113134059
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 2175357
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 126031781
3-(N-acetyl-2-chloroanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113127020
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2233240

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 113144180) is 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is Cc1ccc(N(CCC(=O)NCCC2=CCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is PKNXRSCWKZIOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c1-15-8-9-17(14-18(15)20)22(26(2,24)25)13-11-19(23)21-12-10-16-6-4-3-5-7-16/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,21,23).
What are the key properties of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 398.96 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 113144180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).