(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C26H35N3O6S2 — CID 94861831

IUPAC(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1C
InChIInChI=1S/C26H35N3O6S2/c1-20-17-24(12-13-25(20)35-2)37(33,34)29-16-6-7-22(19-29)26(30)27-18-21-8-10-23(11-9-21)36(31,32)28-14-4-3-5-15-28/h8-13,17,22H,3-7,14-16,18-19H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyYYIQYPRIVIWPAR-QFIPXVFZSA-N
MW549.72 g/mol
LogP2.90
Rot. Bonds8

About (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94861831) has the molecular formula C26H35N3O6S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID94861831
Molecular FormulaC26H35N3O6S2
Molecular Weight549.72 g/mol
Exact Mass549.20
IUPAC Name(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1C
InChIInChI=1S/C26H35N3O6S2/c1-20-17-24(12-13-25(20)35-2)37(33,34)29-16-6-7-22(19-29)26(30)27-18-21-8-10-23(11-9-21)36(31,32)28-14-4-3-5-15-28/h8-13,17,22H,3-7,14-16,18-19H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyYYIQYPRIVIWPAR-QFIPXVFZSA-N
XLogP2.90
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861835
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874869
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872836
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861869
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
N-(2-hydroxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3894563
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
(3S)-N-(2-methoxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302550
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 94861831) is (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)cc1C.
What is the InChIKey of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is YYIQYPRIVIWPAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O6S2/c1-20-17-24(12-13-25(20)35-2)37(33,34)29-16-6-7-22(19-29)26(30)27-18-21-8-10-23(11-9-21)36(31,32)28-14-4-3-5-15-28/h8-13,17,22H,3-7,14-16,18-19H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94861831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).