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

C30H39Cl2N3O5S — CID 5275760

IUPACmethyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H39Cl2N3O5S/c1-40-30(37)25-6-4-22(5-7-25)20-23-10-16-33(17-11-23)14-3-15-35(26-8-9-27(31)28(32)21-26)29(36)24-12-18-34(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3
InChIKeyXJXVLMRPZYJMPV-UHFFFAOYSA-N
MW624.63 g/mol
LogP5.13
Rot. Bonds10

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

methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate (PubChem CID 5275760) has the molecular formula C30H39Cl2N3O5S and a molecular weight of 624.63 g/mol. Its IUPAC name is methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate
PubChem CID5275760
Molecular FormulaC30H39Cl2N3O5S
Molecular Weight624.63 g/mol
Exact Mass623.20
IUPAC Namemethyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C30H39Cl2N3O5S/c1-40-30(37)25-6-4-22(5-7-25)20-23-10-16-33(17-11-23)14-3-15-35(26-8-9-27(31)28(32)21-26)29(36)24-12-18-34(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3
InChIKeyXJXVLMRPZYJMPV-UHFFFAOYSA-N
XLogP5.13
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate (CID 5275760) is methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate is COC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate?
The InChIKey is XJXVLMRPZYJMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O5S/c1-40-30(37)25-6-4-22(5-7-25)20-23-10-16-33(17-11-23)14-3-15-35(26-8-9-27(31)28(32)21-26)29(36)24-12-18-34(19-13-24)41(2,38)39/h4-9,21,23-24H,3,10-20H2,1-2H3.
What are the key properties of methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate?
methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate has a molecular weight of 624.63 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[3-(3,4-dichloro-N-(1-methylsulfonylpiperidine-4-carbonyl)anilino)propyl]piperidin-4-yl]methyl]benzoate is sourced from PubChem (CID 5275760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).