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

C19H29ClN2O3S — CID 9173514

IUPAC4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC1CCCCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C19H29ClN2O3S/c1-26(24,25)22(18-12-7-9-16(20)15-18)14-8-13-19(23)21-17-10-5-3-2-4-6-11-17/h7,9,12,15,17H,2-6,8,10-11,13-14H2,1H3,(H,21,23)
InChIKeyTXYUBPYQAGPATE-UHFFFAOYSA-N
MW400.97 g/mol
LogP4.12
Rot. Bonds7

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

4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide (PubChem CID 9173514) has the molecular formula C19H29ClN2O3S and a molecular weight of 400.97 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide
PubChem CID9173514
Molecular FormulaC19H29ClN2O3S
Molecular Weight400.97 g/mol
Exact Mass400.16
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC1CCCCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C19H29ClN2O3S/c1-26(24,25)22(18-12-7-9-16(20)15-18)14-8-13-19(23)21-17-10-5-3-2-4-6-11-17/h7,9,12,15,17H,2-6,8,10-11,13-14H2,1H3,(H,21,23)
InChIKeyTXYUBPYQAGPATE-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132629953
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132626631
4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132627608
4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100558701
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132626630
methyl 3-[[3-(cyclohexylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145595
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113144205
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 125051665
4-(3-chloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 53285441
4-(3-chloro-N-methylsulfonylanilino)-N-pentylbutanamide
CID 9173654
3-(3-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146821
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-cyclopropylbutanamide
CID 53280919

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide (CID 9173514) is 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide is CS(=O)(=O)N(CCCC(=O)NC1CCCCCCC1)c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
The InChIKey is TXYUBPYQAGPATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3S/c1-26(24,25)22(18-12-7-9-16(20)15-18)14-8-13-19(23)21-17-10-5-3-2-4-6-11-17/h7,9,12,15,17H,2-6,8,10-11,13-14H2,1H3,(H,21,23).
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide?
4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide has a molecular weight of 400.97 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)-N-cyclooctylbutanamide is sourced from PubChem (CID 9173514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).