3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide

C18H27ClN2O3S — CID 113144205

IUPAC3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
SMILESCc1ccc(N(CCC(=O)NC2CCCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H27ClN2O3S/c1-14-9-10-16(13-17(14)19)21(25(2,23)24)12-11-18(22)20-15-7-5-3-4-6-8-15/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,20,22)
InChIKeyIHTARECUVLUCNH-UHFFFAOYSA-N
MW386.95 g/mol
LogP3.64
Rot. Bonds6

About 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide

3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide (PubChem CID 113144205) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
PubChem CID113144205
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
SMILESCc1ccc(N(CCC(=O)NC2CCCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H27ClN2O3S/c1-14-9-10-16(13-17(14)19)21(25(2,23)24)12-11-18(22)20-15-7-5-3-4-6-8-15/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,20,22)
InChIKeyIHTARECUVLUCNH-UHFFFAOYSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 113154945
N-cyclopentyl-3-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142233
3-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113144351
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113144169
N-cycloheptyl-3-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 113145193
3-(4-bromo-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113144427
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 30172800
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylpropanamide
CID 132661488
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbenzamide
CID 1322673
4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 9173514
2-(N-acetyl-3-chloro-4-methylanilino)-N-cycloheptylacetamide
CID 113172228
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide?
The IUPAC name of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide (CID 113144205) is 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide.
What is the SMILES notation for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide?
The canonical SMILES for 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide is Cc1ccc(N(CCC(=O)NC2CCCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide?
The InChIKey is IHTARECUVLUCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-14-9-10-16(13-17(14)19)21(25(2,23)24)12-11-18(22)20-15-7-5-3-4-6-8-15/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,20,22).
What are the key properties of 3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide?
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide has a molecular weight of 386.95 g/mol, XLogP of 3.64, 6 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-cycloheptylpropanamide is sourced from PubChem (CID 113144205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).