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

C27H34Cl2N2O2S — CID 23531245

IUPAC2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
SMILESCSCCCCC1(C(=O)NC(C)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1
InChIInChI=1S/C27H34Cl2N2O2S/c1-19(30-26(33)27(14-3-4-15-27)16-5-6-17-34-2)18-20-10-12-21(13-11-20)31-25(32)24-22(28)8-7-9-23(24)29/h7-13,19H,3-6,14-18H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyFPQMRKMJDXAYMC-UHFFFAOYSA-N
MW521.55 g/mol
LogP7.39
Rot. Bonds11

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

2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide (PubChem CID 23531245) has the molecular formula C27H34Cl2N2O2S and a molecular weight of 521.55 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
PubChem CID23531245
Molecular FormulaC27H34Cl2N2O2S
Molecular Weight521.55 g/mol
Exact Mass520.17
IUPAC Name2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
SMILESCSCCCCC1(C(=O)NC(C)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1
InChIInChI=1S/C27H34Cl2N2O2S/c1-19(30-26(33)27(14-3-4-15-27)16-5-6-17-34-2)18-20-10-12-21(13-11-20)31-25(32)24-22(28)8-7-9-23(24)29/h7-13,19H,3-6,14-18H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyFPQMRKMJDXAYMC-UHFFFAOYSA-N
XLogP7.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 57.39
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-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232
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
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
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
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-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
CID 158374720

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide (CID 23531245) is 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide is CSCCCCC1(C(=O)NC(C)Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CCCC1.
What is the InChIKey of 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
The InChIKey is FPQMRKMJDXAYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O2S/c1-19(30-26(33)27(14-3-4-15-27)16-5-6-17-34-2)18-20-10-12-21(13-11-20)31-25(32)24-22(28)8-7-9-23(24)29/h7-13,19H,3-6,14-18H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide?
2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide has a molecular weight of 521.55 g/mol, XLogP of 7.39, 11 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-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide is sourced from PubChem (CID 23531245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).