2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide

C26H32Cl2N2O2S — CID 23531232

IUPAC2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
SMILESCSCCCC1(C(=O)NC(C)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1
InChIInChI=1S/C26H32Cl2N2O2S/c1-18(29-25(32)26(13-3-4-14-26)15-6-16-33-2)17-19-9-11-20(12-10-19)30-24(31)23-21(27)7-5-8-22(23)28/h5,7-12,18H,3-4,6,13-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyLRKNHWQVUGENGS-UHFFFAOYSA-N
MW507.53 g/mol
LogP7.00
Rot. Bonds10

About 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide

2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide (PubChem CID 23531232) has the molecular formula C26H32Cl2N2O2S and a molecular weight of 507.53 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
PubChem CID23531232
Molecular FormulaC26H32Cl2N2O2S
Molecular Weight507.53 g/mol
Exact Mass506.16
IUPAC Name2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
SMILESCSCCCC1(C(=O)NC(C)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1
InChIInChI=1S/C26H32Cl2N2O2S/c1-18(29-25(32)26(13-3-4-14-26)15-6-16-33-2)17-19-9-11-20(12-10-19)30-24(31)23-21(27)7-5-8-22(23)28/h5,7-12,18H,3-4,6,13-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyLRKNHWQVUGENGS-UHFFFAOYSA-N
XLogP7.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531245
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
2,6-dichloro-N-[4-[2-[[1-(2-morpholin-4-ylethyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531224
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfanylethyl)cyclopentanecarbonyl]amino]propanoic acid;(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfinylethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 159448138
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 159461712
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 142645773
methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 161487501
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
CID 22660133
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbothioyl]amino]propanoic acid
CID 12042622
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide (CID 23531232) is 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide is CSCCCC1(C(=O)NC(C)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1.
What is the InChIKey of 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
The InChIKey is LRKNHWQVUGENGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O2S/c1-18(29-25(32)26(13-3-4-14-26)15-6-16-33-2)17-19-9-11-20(12-10-19)30-24(31)23-21(27)7-5-8-22(23)28/h5,7-12,18H,3-4,6,13-17H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide has a molecular weight of 507.53 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide is sourced from PubChem (CID 23531232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).