2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C28H31N3O6S2 — CID 4854384

IUPAC2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31N3O6S2/c1-37-27-15-14-24(38(33,34)30-16-8-3-9-17-30)19-25(27)29-28(32)26-18-21-10-6-7-11-22(21)20-31(26)39(35,36)23-12-4-2-5-13-23/h2,4-7,10-15,19,26H,3,8-9,16-18,20H2,1H3,(H,29,32)
InChIKeyHVDLXPKZZKTWNE-UHFFFAOYSA-N
MW569.71 g/mol
LogP3.62
Rot. Bonds7

About 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4854384) has the molecular formula C28H31N3O6S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4854384
Molecular FormulaC28H31N3O6S2
Molecular Weight569.71 g/mol
Exact Mass569.17
IUPAC Name2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31N3O6S2/c1-37-27-15-14-24(38(33,34)30-16-8-3-9-17-30)19-25(27)29-28(32)26-18-21-10-6-7-11-22(21)20-31(26)39(35,36)23-12-4-2-5-13-23/h2,4-7,10-15,19,26H,3,8-9,16-18,20H2,1H3,(H,29,32)
InChIKeyHVDLXPKZZKTWNE-UHFFFAOYSA-N
XLogP3.62
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55559494
(3R)-2-ethylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2479613
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methylpiperidine-4-carboxamide
CID 99970714
(3R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2340093
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091295
3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 59109781
(3R)-2-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075316

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4854384) is 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HVDLXPKZZKTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S2/c1-37-27-15-14-24(38(33,34)30-16-8-3-9-17-30)19-25(27)29-28(32)26-18-21-10-6-7-11-22(21)20-31(26)39(35,36)23-12-4-2-5-13-23/h2,4-7,10-15,19,26H,3,8-9,16-18,20H2,1H3,(H,29,32).
What are the key properties of 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4854384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).