4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid

C29H37Cl2N3O5S — CID 5275761

IUPAC4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H37Cl2N3O5S/c1-40(38,39)33-17-11-23(12-18-33)28(35)34(25-7-8-26(30)27(31)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(6-4-21)29(36)37/h3-8,20,22-23H,2,9-19H2,1H3,(H,36,37)
InChIKeyWNDVAOQILMPKNL-UHFFFAOYSA-N
MW610.60 g/mol
LogP5.04
Rot. Bonds10

About 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid

4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 5275761) has the molecular formula C29H37Cl2N3O5S and a molecular weight of 610.60 g/mol. Its IUPAC name is 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID5275761
Molecular FormulaC29H37Cl2N3O5S
Molecular Weight610.60 g/mol
Exact Mass609.18
IUPAC Name4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H37Cl2N3O5S/c1-40(38,39)33-17-11-23(12-18-33)28(35)34(25-7-8-26(30)27(31)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(6-4-21)29(36)37/h3-8,20,22-23H,2,9-19H2,1H3,(H,36,37)
InChIKeyWNDVAOQILMPKNL-UHFFFAOYSA-N
XLogP5.04
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid (CID 5275761) is 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is WNDVAOQILMPKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O5S/c1-40(38,39)33-17-11-23(12-18-33)28(35)34(25-7-8-26(30)27(31)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(6-4-21)29(36)37/h3-8,20,22-23H,2,9-19H2,1H3,(H,36,37).
What are the key properties of 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid?
4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 610.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 5275761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).