1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H27ClN2O5S — CID 53117491

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c1
InChIInChI=1S/C22H27ClN2O5S/c1-22(21(26)24-14-16-6-4-7-18(12-16)29-2)10-5-11-25(15-22)31(27,28)20-13-17(23)8-9-19(20)30-3/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,24,26)
InChIKeyDHOCTEVKRFXFBM-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.46
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53117491) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53117491
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c1
InChIInChI=1S/C22H27ClN2O5S/c1-22(21(26)24-14-16-6-4-7-18(12-16)29-2)10-5-11-25(15-22)31(27,28)20-13-17(23)8-9-19(20)30-3/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,24,26)
InChIKeyDHOCTEVKRFXFBM-UHFFFAOYSA-N
XLogP3.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088363
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088265
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
N-[(3-methoxyphenyl)methyl]-3-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117490
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
1-N-(5-chloro-2-methoxyphenyl)-3-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
CID 53117267
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088155
(3S)-1-[2-(4-chlorophenoxy)acetyl]-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087445
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53117491) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1cccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is DHOCTEVKRFXFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-22(21(26)24-14-16-6-4-7-18(12-16)29-2)10-5-11-25(15-22)31(27,28)20-13-17(23)8-9-19(20)30-3/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,24,26).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 466.99 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53117491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).