3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide

C20H21ClN2O4S — CID 16944237

IUPAC3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1Cl
InChIInChI=1S/C20H21ClN2O4S/c1-27-19-7-6-17(11-18(19)21)28(25,26)22-16-5-4-13-8-9-23(12-15(13)10-16)20(24)14-2-3-14/h4-7,10-11,14,22H,2-3,8-9,12H2,1H3
InChIKeyXXWQQKMYHSMWFY-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.44
Rot. Bonds5

About 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide

3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide (PubChem CID 16944237) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
PubChem CID16944237
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1Cl
InChIInChI=1S/C20H21ClN2O4S/c1-27-19-7-6-17(11-18(19)21)28(25,26)22-16-5-4-13-8-9-23(12-15(13)10-16)20(24)14-2-3-14/h4-7,10-11,14,22H,2-3,8-9,12H2,1H3
InChIKeyXXWQQKMYHSMWFY-UHFFFAOYSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779333
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944208
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16944197
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propane-2-sulfonamide
CID 16944218
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5-methylthiophene-2-sulfonamide
CID 16944214
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide
CID 16944221
1-(cyclopropanecarbonyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15990690
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(3-chloro-4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059198

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide (CID 16944237) is 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide?
The InChIKey is XXWQQKMYHSMWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-27-19-7-6-17(11-18(19)21)28(25,26)22-16-5-4-13-8-9-23(12-15(13)10-16)20(24)14-2-3-14/h4-7,10-11,14,22H,2-3,8-9,12H2,1H3.
What are the key properties of 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide?
3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide has a molecular weight of 420.92 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16944237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).