N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C28H31ClN2O4S — CID 71901894

IUPACN-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1
InChIInChI=1S/C28H31ClN2O4S/c1-21-3-13-27(14-4-21)36(33,34)31-17-15-24(16-18-31)28(32)30(2)19-22-7-11-26(12-8-22)35-20-23-5-9-25(29)10-6-23/h3-14,24H,15-20H2,1-2H3
InChIKeyOQGBGYXQQBFXQO-UHFFFAOYSA-N
MW527.09 g/mol
LogP5.29
Rot. Bonds8

About N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 71901894) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID71901894
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1
InChIInChI=1S/C28H31ClN2O4S/c1-21-3-13-27(14-4-21)36(33,34)31-17-15-24(16-18-31)28(32)30(2)19-22-7-11-26(12-8-22)35-20-23-5-9-25(29)10-6-23/h3-14,24H,15-20H2,1-2H3
InChIKeyOQGBGYXQQBFXQO-UHFFFAOYSA-N
XLogP5.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 30856966
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27773929
1-(4-chlorophenyl)sulfonyl-N-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 2470101
1-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 27795592
N-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 31288395
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100665394
1-(4-methylphenyl)sulfonyl-N-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46590461
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 26594403
1-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 27824459
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 7601399
1-[(2-chlorophenyl)methylsulfonyl]-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 99956036

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 71901894) is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OQGBGYXQQBFXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-21-3-13-27(14-4-21)36(33,34)31-17-15-24(16-18-31)28(32)30(2)19-22-7-11-26(12-8-22)35-20-23-5-9-25(29)10-6-23/h3-14,24H,15-20H2,1-2H3.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 527.09 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 71901894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).