methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate

C20H29N3O5S — CID 3518695

IUPACmethyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C20H29N3O5S/c1-15-7-11-22(12-8-15)19(24)16-9-13-23(14-10-16)29(26,27)18-5-3-17(4-6-18)21-20(25)28-2/h3-6,15-16H,7-14H2,1-2H3,(H,21,25)
InChIKeyMMJKTCHEYSTFBL-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.52
Rot. Bonds4

About methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate

methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 3518695) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID3518695
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Namemethyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C20H29N3O5S/c1-15-7-11-22(12-8-15)19(24)16-9-13-23(14-10-16)29(26,27)18-5-3-17(4-6-18)21-20(25)28-2/h3-6,15-16H,7-14H2,1-2H3,(H,21,25)
InChIKeyMMJKTCHEYSTFBL-UHFFFAOYSA-N
XLogP2.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate (CID 3518695) is methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1.
What is the InChIKey of methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is MMJKTCHEYSTFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-15-7-11-22(12-8-15)19(24)16-9-13-23(14-10-16)29(26,27)18-5-3-17(4-6-18)21-20(25)28-2/h3-6,15-16H,7-14H2,1-2H3,(H,21,25).
What are the key properties of methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate?
methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 3518695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).