(7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride

C14H21ClN2O3S2 — CID 11245477

IUPAC(7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)CNC(CO)C2)N1CCSCC1
InChIInChI=1S/C14H20N2O3S2.ClH/c17-10-13-7-11-1-2-14(8-12(11)9-15-13)21(18,19)16-3-5-20-6-4-16;/h1-2,8,13,15,17H,3-7,9-10H2;1H
InChIKeyHOJFRPWOLQIBAN-UHFFFAOYSA-N
MW364.92 g/mol
LogP0.85
Rot. Bonds3

About (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride

(7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride (PubChem CID 11245477) has the molecular formula C14H21ClN2O3S2 and a molecular weight of 364.92 g/mol. Its IUPAC name is (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride.

Molecular Properties

Compound Name(7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride
PubChem CID11245477
Molecular FormulaC14H21ClN2O3S2
Molecular Weight364.92 g/mol
Exact Mass364.07
IUPAC Name(7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)CNC(CO)C2)N1CCSCC1
InChIInChI=1S/C14H20N2O3S2.ClH/c17-10-13-7-11-1-2-14(8-12(11)9-15-13)21(18,19)16-3-5-20-6-4-16;/h1-2,8,13,15,17H,3-7,9-10H2;1H
InChIKeyHOJFRPWOLQIBAN-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1H-indol-5-ylsulfonyl)thiomorpholine
CID 43119942
4-(1,2,3,4-tetrahydroquinolin-6-ylsulfonyl)thiomorpholine
CID 43119943
5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107421717
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119270351
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
[4-(2,3-dihydro-1H-indol-6-ylsulfonyl)morpholin-2-yl]methanol
CID 81205308
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
4-thiomorpholin-4-ylsulfonylpyridin-2-amine
CID 62145270
5-thiomorpholin-4-ylsulfonylpyridine-2-carbonitrile
CID 115602649
4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylthiomorpholine
CID 52821226

Frequently Asked Questions

What is the IUPAC name of (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride?
The IUPAC name of (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride (CID 11245477) is (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride.
What is the SMILES notation for (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride?
The canonical SMILES for (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride is Cl.O=S(=O)(c1ccc2c(c1)CNC(CO)C2)N1CCSCC1.
What is the InChIKey of (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride?
The InChIKey is HOJFRPWOLQIBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2.ClH/c17-10-13-7-11-1-2-14(8-12(11)9-15-13)21(18,19)16-3-5-20-6-4-16;/h1-2,8,13,15,17H,3-7,9-10H2;1H.
What are the key properties of (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride?
(7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride has a molecular weight of 364.92 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol;hydrochloride is sourced from PubChem (CID 11245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).