methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate

C23H30N2O4S — CID 24753167

IUPACmethyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
SMILESCCS(=O)(=O)c1ccc(CN2CCC(c3cc(NC(=O)OC)ccc3C)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-30(27,28)21-9-6-18(7-10-21)16-25-13-11-19(12-14-25)22-15-20(8-5-17(22)2)24-23(26)29-3/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,24,26)
InChIKeyDXIKMDVDOCMQFT-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.35
Rot. Bonds6

About methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate

methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate (PubChem CID 24753167) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
PubChem CID24753167
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Namemethyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
SMILESCCS(=O)(=O)c1ccc(CN2CCC(c3cc(NC(=O)OC)ccc3C)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-30(27,28)21-9-6-18(7-10-21)16-25-13-11-19(12-14-25)22-15-20(8-5-17(22)2)24-23(26)29-3/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,24,26)
InChIKeyDXIKMDVDOCMQFT-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
CID 69116066
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
CID 11720107
3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline
CID 143552379
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
CID 69217729
1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
CID 140502338
2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
CID 11712292
(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
CID 11685202
(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 140502320
N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]phenyl]acetamide
CID 108782317
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 99949801
4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
CID 94830309

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate?
The IUPAC name of methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate (CID 24753167) is methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate is CCS(=O)(=O)c1ccc(CN2CCC(c3cc(NC(=O)OC)ccc3C)CC2)cc1.
What is the InChIKey of methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate?
The InChIKey is DXIKMDVDOCMQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-30(27,28)21-9-6-18(7-10-21)16-25-13-11-19(12-14-25)22-15-20(8-5-17(22)2)24-23(26)29-3/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,24,26).
What are the key properties of methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate?
methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate has a molecular weight of 430.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate is sourced from PubChem (CID 24753167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).