(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide

C21H24ClNO6S2 — CID 125382234

IUPAC(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H24ClNO6S2/c1-28-19-9-14-7-8-23(11-15(14)10-20(19)29-2)18-12-30(24,25)13-21(18)31(26,27)17-5-3-16(22)4-6-17/h3-6,9-10,18,21H,7-8,11-13H2,1-2H3/t18-,21-/m1/s1
InChIKeyGGTWOEVPXKDINM-WIYYLYMNSA-N
MW486.01 g/mol
LogP2.35
Rot. Bonds5

About (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide

(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide (PubChem CID 125382234) has the molecular formula C21H24ClNO6S2 and a molecular weight of 486.01 g/mol. Its IUPAC name is (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
PubChem CID125382234
Molecular FormulaC21H24ClNO6S2
Molecular Weight486.01 g/mol
Exact Mass485.07
IUPAC Name(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
SMILESCOc1cc2c(cc1OC)CN([C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H24ClNO6S2/c1-28-19-9-14-7-8-23(11-15(14)10-20(19)29-2)18-12-30(24,25)13-21(18)31(26,27)17-5-3-16(22)4-6-17/h3-6,9-10,18,21H,7-8,11-13H2,1-2H3/t18-,21-/m1/s1
InChIKeyGGTWOEVPXKDINM-WIYYLYMNSA-N
XLogP2.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006680
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methyl-4,5-dihydroimidazol-1-yl)thiolane 1,1-dioxide
CID 21006809
(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
CID 39774774
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)thiolane 1,1-dioxide
CID 21006172
1-[4-[(3R,4S)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 124647908
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006639
3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 56692775

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide (CID 125382234) is (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide is COc1cc2c(cc1OC)CN([C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The InChIKey is GGTWOEVPXKDINM-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24ClNO6S2/c1-28-19-9-14-7-8-23(11-15(14)10-20(19)29-2)18-12-30(24,25)13-21(18)31(26,27)17-5-3-16(22)4-6-17/h3-6,9-10,18,21H,7-8,11-13H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide has a molecular weight of 486.01 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 125382234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).