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

C21H24ClN3O5S — CID 1190398

IUPACmethyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-14-5-6-17(12-19(14)22)23-20(26)15-4-3-11-25(13-15)31(28,29)18-9-7-16(8-10-18)24-21(27)30-2/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyRNMFAEDRJNKDKP-OAHLLOKOSA-N
MW465.96 g/mol
LogP3.87
Rot. Bonds5

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

methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 1190398) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID1190398
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Namemethyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-14-5-6-17(12-19(14)22)23-20(26)15-4-3-11-25(13-15)31(28,29)18-9-7-16(8-10-18)24-21(27)30-2/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyRNMFAEDRJNKDKP-OAHLLOKOSA-N
XLogP3.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 1456847
(3S)-N-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126380777
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
1-(3-chloro-4-methylphenyl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 3214784
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-3-carboxamide
CID 38708605
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396495

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate (CID 1190398) is methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1.
What is the InChIKey of methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is RNMFAEDRJNKDKP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-14-5-6-17(12-19(14)22)23-20(26)15-4-3-11-25(13-15)31(28,29)18-9-7-16(8-10-18)24-21(27)30-2/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m1/s1.
What are the key properties of methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate?
methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate has a molecular weight of 465.96 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3R)-3-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 1190398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).