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

C22H28ClN3O6S2 — CID 94861838

IUPAC(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1Cl
InChIInChI=1S/C22H28ClN3O6S2/c1-25(2)33(28,29)18-8-6-16(7-9-18)14-24-22(27)17-5-4-12-26(15-17)34(30,31)19-10-11-21(32-3)20(23)13-19/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyACCNAMSQIISLHV-KRWDZBQOSA-N
MW530.07 g/mol
LogP2.32
Rot. Bonds8

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

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 94861838) has the molecular formula C22H28ClN3O6S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID94861838
Molecular FormulaC22H28ClN3O6S2
Molecular Weight530.07 g/mol
Exact Mass529.11
IUPAC Name(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1Cl
InChIInChI=1S/C22H28ClN3O6S2/c1-25(2)33(28,29)18-8-6-16(7-9-18)14-24-22(27)17-5-4-12-26(15-17)34(30,31)19-10-11-21(32-3)20(23)13-19/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,24,27)/t17-/m0/s1
InChIKeyACCNAMSQIISLHV-KRWDZBQOSA-N
XLogP2.32
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 2226519
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100796009
(3R)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 28562303
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 4007338
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-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide (CID 94861838) is (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is ACCNAMSQIISLHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28ClN3O6S2/c1-25(2)33(28,29)18-8-6-16(7-9-18)14-24-22(27)17-5-4-12-26(15-17)34(30,31)19-10-11-21(32-3)20(23)13-19/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 2.32, 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-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94861838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).