methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate

C21H25N3O5S — CID 1190338

IUPACmethyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-23(18-8-4-3-5-9-18)20(25)16-7-6-14-24(15-16)30(27,28)19-12-10-17(11-13-19)22-21(26)29-2/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyMGYIMUZFRUUOGT-MRXNPFEDSA-N
MW431.51 g/mol
LogP2.93
Rot. Bonds5

About methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate

methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 1190338) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID1190338
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namemethyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-23(18-8-4-3-5-9-18)20(25)16-7-6-14-24(15-16)30(27,28)19-12-10-17(11-13-19)22-21(26)29-2/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyMGYIMUZFRUUOGT-MRXNPFEDSA-N
XLogP2.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[(3R)-3-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylphenyl]carbamate
CID 2082059
methyl N-[4-[(3R)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]carbamate
CID 1190354
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
methyl N-[4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 42223979
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
(3R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 100800356
methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 1190398
1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-phenylpiperidine-3-carboxamide
CID 133159763
1-methoxy-N-methyl-N-phenylpiperidine-3-carboxamide
CID 67422157
(3R)-1-(dimethylsulfamoyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 93487555
methyl N-[4-[(3R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 6551868
(3S)-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1456755

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate (CID 1190338) is methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)c3ccccc3)C2)cc1.
What is the InChIKey of methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is MGYIMUZFRUUOGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-23(18-8-4-3-5-9-18)20(25)16-7-6-14-24(15-16)30(27,28)19-12-10-17(11-13-19)22-21(26)29-2/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H,22,26)/t16-/m1/s1.
What are the key properties of methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate has a molecular weight of 431.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3R)-3-[methyl(phenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 1190338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).