methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate

C15H21ClN2O6S2 — CID 47080515

IUPACmethyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(N(C)S(C)(=O)=O)CC2)c1
InChIInChI=1S/C15H21ClN2O6S2/c1-17(25(3,20)21)12-6-8-18(9-7-12)26(22,23)14-10-11(15(19)24-2)4-5-13(14)16/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMTMXJIJZKJEDFX-UHFFFAOYSA-N
MW424.93 g/mol
LogP1.17
Rot. Bonds5

About methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate

methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate (PubChem CID 47080515) has the molecular formula C15H21ClN2O6S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
PubChem CID47080515
Molecular FormulaC15H21ClN2O6S2
Molecular Weight424.93 g/mol
Exact Mass424.05
IUPAC Namemethyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(N(C)S(C)(=O)=O)CC2)c1
InChIInChI=1S/C15H21ClN2O6S2/c1-17(25(3,20)21)12-6-8-18(9-7-12)26(22,23)14-10-11(15(19)24-2)4-5-13(14)16/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMTMXJIJZKJEDFX-UHFFFAOYSA-N
XLogP1.17
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate (CID 47080515) is methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(N(C)S(C)(=O)=O)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is MTMXJIJZKJEDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O6S2/c1-17(25(3,20)21)12-6-8-18(9-7-12)26(22,23)14-10-11(15(19)24-2)4-5-13(14)16/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate?
methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 424.93 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 47080515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).