(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H23FN2O5S — CID 2431660

IUPAC(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H23FN2O5S/c26-20-7-5-17(6-8-20)15-27-25(29)22-13-18-3-1-2-4-19(18)16-28(22)34(30,31)21-9-10-23-24(14-21)33-12-11-32-23/h1-10,14,22H,11-13,15-16H2,(H,27,29)/t22-/m0/s1
InChIKeyDMMMESXAMPSRKI-QFIPXVFZSA-N
MW482.53 g/mol
LogP3.03
Rot. Bonds5

About (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2431660) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2431660
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H23FN2O5S/c26-20-7-5-17(6-8-20)15-27-25(29)22-13-18-3-1-2-4-19(18)16-28(22)34(30,31)21-9-10-23-24(14-21)33-12-11-32-23/h1-10,14,22H,11-13,15-16H2,(H,27,29)/t22-/m0/s1
InChIKeyDMMMESXAMPSRKI-QFIPXVFZSA-N
XLogP3.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008066
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3S)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2604016
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2374267
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 42399417
(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2375822

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2431660) is (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DMMMESXAMPSRKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c26-20-7-5-17(6-8-20)15-27-25(29)22-13-18-3-1-2-4-19(18)16-28(22)34(30,31)21-9-10-23-24(14-21)33-12-11-32-23/h1-10,14,22H,11-13,15-16H2,(H,27,29)/t22-/m0/s1.
What are the key properties of (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 482.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2431660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).