N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide

C30H33Cl2N3O5S — CID 166348289

IUPACN-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)N3CCCCC3C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1C
InChIInChI=1S/C30H33Cl2N3O5S/c1-19-8-14-25(17-20(19)2)41(38,39)34(4)23-10-12-24(13-11-23)40-21(3)30(37)35-16-6-5-7-28(35)29(36)33-22-9-15-26(31)27(32)18-22/h8-15,17-18,21,28H,5-7,16H2,1-4H3,(H,33,36)
InChIKeyVYEWPIHZSZZOFB-UHFFFAOYSA-N
MW618.58 g/mol
LogP6.22
Rot. Bonds8

About N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide

N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide (PubChem CID 166348289) has the molecular formula C30H33Cl2N3O5S and a molecular weight of 618.58 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide
PubChem CID166348289
Molecular FormulaC30H33Cl2N3O5S
Molecular Weight618.58 g/mol
Exact Mass617.15
IUPAC NameN-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)N3CCCCC3C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1C
InChIInChI=1S/C30H33Cl2N3O5S/c1-19-8-14-25(17-20(19)2)41(38,39)34(4)23-10-12-24(13-11-23)40-21(3)30(37)35-16-6-5-7-28(35)29(36)33-22-9-15-26(31)27(32)18-22/h8-15,17-18,21,28H,5-7,16H2,1-4H3,(H,33,36)
InChIKeyVYEWPIHZSZZOFB-UHFFFAOYSA-N
XLogP6.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,4-dichlorophenyl)-1-[(2R)-2-methylsulfonylpropanoyl]piperidine-2-carboxamide
CID 95649557
N-(3,4-dichlorophenyl)-1-(2-methylsulfanylpropanoyl)piperidine-2-carboxamide
CID 55690843
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100670859
(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365846
1-(3,4-dimethylphenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 55748874
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
1-[2-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239889
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 95077681
N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2672974
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790
(2R)-N-(3,4-dimethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100576280

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide (CID 166348289) is N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C(=O)N3CCCCC3C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1C.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide?
The InChIKey is VYEWPIHZSZZOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O5S/c1-19-8-14-25(17-20(19)2)41(38,39)34(4)23-10-12-24(13-11-23)40-21(3)30(37)35-16-6-5-7-28(35)29(36)33-22-9-15-26(31)27(32)18-22/h8-15,17-18,21,28H,5-7,16H2,1-4H3,(H,33,36).
What are the key properties of N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide?
N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide has a molecular weight of 618.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-[2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166348289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).