(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C26H35N3O7S2 — CID 94861869

IUPAC(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)c1
InChIInChI=1S/C26H35N3O7S2/c1-35-22-10-13-24(36-2)25(17-22)38(33,34)29-16-6-7-21(19-29)26(30)27-18-20-8-11-23(12-9-20)37(31,32)28-14-4-3-5-15-28/h8-13,17,21H,3-7,14-16,18-19H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyNBCAXCVUHNVDRF-NRFANRHFSA-N
MW565.71 g/mol
LogP2.60
Rot. Bonds9

About (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94861869) has the molecular formula C26H35N3O7S2 and a molecular weight of 565.71 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID94861869
Molecular FormulaC26H35N3O7S2
Molecular Weight565.71 g/mol
Exact Mass565.19
IUPAC Name(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)c1
InChIInChI=1S/C26H35N3O7S2/c1-35-22-10-13-24(36-2)25(17-22)38(33,34)29-16-6-7-21(19-29)26(30)27-18-20-8-11-23(12-9-20)37(31,32)28-14-4-3-5-15-28/h8-13,17,21H,3-7,14-16,18-19H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyNBCAXCVUHNVDRF-NRFANRHFSA-N
XLogP2.60
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874841
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874981
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861829
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861830
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 28562138
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 7453392
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874975

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 94861869) is (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)C2)c1.
What is the InChIKey of (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is NBCAXCVUHNVDRF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N3O7S2/c1-35-22-10-13-24(36-2)25(17-22)38(33,34)29-16-6-7-21(19-29)26(30)27-18-20-8-11-23(12-9-20)37(31,32)28-14-4-3-5-15-28/h8-13,17,21H,3-7,14-16,18-19H2,1-2H3,(H,27,30)/t21-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94861869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).