3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

C21H19ClN2O4S2 — CID 16944144

IUPAC3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1Cl
InChIInChI=1S/C21H19ClN2O4S2/c1-28-19-7-6-17(12-18(19)22)30(26,27)23-16-5-4-14-8-9-24(13-15(14)11-16)21(25)20-3-2-10-29-20/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyJSBJWRLTUWEICS-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16944144) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16944144
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC Name3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1Cl
InChIInChI=1S/C21H19ClN2O4S2/c1-28-19-7-6-17(12-18(19)22)30(26,27)23-16-5-4-14-8-9-24(13-15(14)11-16)21(25)20-3-2-10-29-20/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyJSBJWRLTUWEICS-UHFFFAOYSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779333
4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944128
3-chloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxybenzenesulfonamide
CID 16944237
2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944088
1-(4-methoxyphenyl)-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944165
2,4-difluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944116
3-fluoro-4-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 27443773
3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943329
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 16944267
3-chloro-4-methoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 99967101
3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926385
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-chloro-4-methoxybenzenesulfonamide
CID 42448544

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16944144) is 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is JSBJWRLTUWEICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c1-28-19-7-6-17(12-18(19)22)30(26,27)23-16-5-4-14-8-9-24(13-15(14)11-16)21(25)20-3-2-10-29-20/h2-7,10-12,23H,8-9,13H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 462.98 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16944144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).