2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid

C18H26Cl2N2O4S — CID 66646719

IUPAC2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
SMILESCC(CCN1CCC(NCS(C)(=O)=O)CC1)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(17(23)24,13-3-4-15(19)16(20)11-13)7-10-22-8-5-14(6-9-22)21-12-27(2,25)26/h3-4,11,14,21H,5-10,12H2,1-2H3,(H,23,24)
InChIKeyVAKXDAVAGCNLFI-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.78
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid

2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid (PubChem CID 66646719) has the molecular formula C18H26Cl2N2O4S and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
PubChem CID66646719
Molecular FormulaC18H26Cl2N2O4S
Molecular Weight437.39 g/mol
Exact Mass436.10
IUPAC Name2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
SMILESCC(CCN1CCC(NCS(C)(=O)=O)CC1)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O4S/c1-18(17(23)24,13-3-4-15(19)16(20)11-13)7-10-22-8-5-14(6-9-22)21-12-27(2,25)26/h3-4,11,14,21H,5-10,12H2,1-2H3,(H,23,24)
InChIKeyVAKXDAVAGCNLFI-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
CID 87088792
2-(3,4-dichlorophenyl)-2-ethyl-4-[4-[ethyl(methylsulfonyl)amino]piperidin-1-yl]butanoic acid
CID 68594962
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 25124323
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
CID 70801981
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
CID 25123346
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
N-[1-[2-(3,4-dichlorophenyl)-2-methylpropanoyl]piperidin-3-yl]butanamide
CID 60622118
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)propanoic acid
CID 61001713

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid (CID 66646719) is 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid is CC(CCN1CCC(NCS(C)(=O)=O)CC1)(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid?
The InChIKey is VAKXDAVAGCNLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O4S/c1-18(17(23)24,13-3-4-15(19)16(20)11-13)7-10-22-8-5-14(6-9-22)21-12-27(2,25)26/h3-4,11,14,21H,5-10,12H2,1-2H3,(H,23,24).
What are the key properties of 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid?
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid has a molecular weight of 437.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 66646719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).