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

C21H19FN2O3S2 — CID 16944128

IUPAC4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)ccc1F
InChIInChI=1S/C21H19FN2O3S2/c1-14-11-18(6-7-19(14)22)29(26,27)23-17-5-4-15-8-9-24(13-16(15)12-17)21(25)20-3-2-10-28-20/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyBEXCAQYJSUTIMW-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.19
Rot. Bonds4

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

4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16944128) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16944128
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC Name4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)ccc1F
InChIInChI=1S/C21H19FN2O3S2/c1-14-11-18(6-7-19(14)22)29(26,27)23-17-5-4-15-8-9-24(13-16(15)12-17)21(25)20-3-2-10-28-20/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyBEXCAQYJSUTIMW-UHFFFAOYSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944116
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
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
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 16944267
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 27555251
3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943374
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
3-fluoro-4-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 27443773
4-fluoro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 7498891

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16944128) is 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is BEXCAQYJSUTIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c1-14-11-18(6-7-19(14)22)29(26,27)23-17-5-4-15-8-9-24(13-16(15)12-17)21(25)20-3-2-10-28-20/h2-7,10-12,23H,8-9,13H2,1H3.
What are the key properties of 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16944128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).