2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C17H20N2O4S2 — CID 110294152

IUPAC2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CS(=O)(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1
InChIInChI=1S/C17H20N2O4S2/c1-13-2-4-14(5-3-13)12-24(20,21)19-9-8-15-6-7-17(25(18,22)23)10-16(15)11-19/h2-7,10H,8-9,11-12H2,1H3,(H2,18,22,23)
InChIKeyRZOQLSVVULVZTH-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.53
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110294152) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110294152
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(CS(=O)(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1
InChIInChI=1S/C17H20N2O4S2/c1-13-2-4-14(5-3-13)12-24(20,21)19-9-8-15-6-7-17(25(18,22)23)10-16(15)11-19/h2-7,10H,8-9,11-12H2,1H3,(H2,18,22,23)
InChIKeyRZOQLSVVULVZTH-UHFFFAOYSA-N
XLogP1.53
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294148
2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110294126
2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110632546
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294139
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926614
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16926611
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
4-[(4-methylphenyl)methylsulfonyl]-1,4-thiazinane 1,1-dioxide
CID 110721477

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110294152) is 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1ccc(CS(=O)(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is RZOQLSVVULVZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-13-2-4-14(5-3-13)12-24(20,21)19-9-8-15-6-7-17(25(18,22)23)10-16(15)11-19/h2-7,10H,8-9,11-12H2,1H3,(H2,18,22,23).
What are the key properties of 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 380.49 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110294152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).