(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide

C22H27ClN2O6S — CID 28549955

IUPAC(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1Cl
InChIInChI=1S/C22H27ClN2O6S/c1-29-19-9-7-17(12-18(19)23)32(27,28)25-10-4-5-16(14-25)22(26)24-13-15-6-8-20(30-2)21(11-15)31-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyRRGZEUQJHFRYDB-INIZCTEOSA-N
MW482.99 g/mol
LogP3.08
Rot. Bonds8

About (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 28549955) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID28549955
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1Cl
InChIInChI=1S/C22H27ClN2O6S/c1-29-19-9-7-17(12-18(19)23)32(27,28)25-10-4-5-16(14-25)22(26)24-13-15-6-8-20(30-2)21(11-15)31-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyRRGZEUQJHFRYDB-INIZCTEOSA-N
XLogP3.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 94861838
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 2226519
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3214843
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3671861
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide (CID 28549955) is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is RRGZEUQJHFRYDB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-29-19-9-7-17(12-18(19)23)32(27,28)25-10-4-5-16(14-25)22(26)24-13-15-6-8-20(30-2)21(11-15)31-3/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 28549955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).