[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C23H30N2O6S2 — CID 55320815

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1C
InChIInChI=1S/C23H30N2O6S2/c1-17-8-9-22(14-18(17)2)33(29,30)25-12-10-20(11-13-25)23(26)31-16-19-6-5-7-21(15-19)32(27,28)24(3)4/h5-9,14-15,20H,10-13,16H2,1-4H3
InChIKeyQKVQBNONHKPRBO-UHFFFAOYSA-N
MW494.64 g/mol
LogP2.70
Rot. Bonds7

About [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55320815) has the molecular formula C23H30N2O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55320815
Molecular FormulaC23H30N2O6S2
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1C
InChIInChI=1S/C23H30N2O6S2/c1-17-8-9-22(14-18(17)2)33(29,30)25-12-10-20(11-13-25)23(26)31-16-19-6-5-7-21(15-19)32(27,28)24(3)4/h5-9,14-15,20H,10-13,16H2,1-4H3
InChIKeyQKVQBNONHKPRBO-UHFFFAOYSA-N
XLogP2.70
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 24687063
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 71953380
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
(3-carbamoylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55641866
(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 16541300
(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 42981610
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
N-(2,6-dimethylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894384

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 55320815) is [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1C.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is QKVQBNONHKPRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S2/c1-17-8-9-22(14-18(17)2)33(29,30)25-12-10-20(11-13-25)23(26)31-16-19-6-5-7-21(15-19)32(27,28)24(3)4/h5-9,14-15,20H,10-13,16H2,1-4H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55320815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).