(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H27FN3O4S+ — CID 2374267

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O4S/c23-19-5-7-20(8-6-19)31(28,29)26-16-18-4-2-1-3-17(18)15-21(26)22(27)24-9-10-25-11-13-30-14-12-25/h1-8,21H,9-16H2,(H,24,27)/p+1/t21-/m0/s1
InChIKeyDIKLQJBPOYWGBZ-NRFANRHFSA-O
MW448.54 g/mol
LogP-0.03
Rot. Bonds6

About (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2374267) has the molecular formula C22H27FN3O4S+ and a molecular weight of 448.54 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2374267
Molecular FormulaC22H27FN3O4S+
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O4S/c23-19-5-7-20(8-6-19)31(28,29)26-16-18-4-2-1-3-17(18)15-21(26)22(27)24-9-10-25-11-13-30-14-12-25/h1-8,21H,9-16H2,(H,24,27)/p+1/t21-/m0/s1
InChIKeyDIKLQJBPOYWGBZ-NRFANRHFSA-O
XLogP-0.03
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2431660
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
(3R)-2-(benzenesulfonyl)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484646
N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2904268
(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599334
(3S)-N-[4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2377439
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4649048

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2374267) is (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DIKLQJBPOYWGBZ-NRFANRHFSA-O. The full InChI is InChI=1S/C22H26FN3O4S/c23-19-5-7-20(8-6-19)31(28,29)26-16-18-4-2-1-3-17(18)15-21(26)22(27)24-9-10-25-11-13-30-14-12-25/h1-8,21H,9-16H2,(H,24,27)/p+1/t21-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2374267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).