3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C20H17ClN2O3S2 — CID 16930636

IUPAC3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O3S2/c21-17-4-1-3-15(11-17)20(24)22-18-7-6-14-8-9-23(13-16(14)12-18)28(25,26)19-5-2-10-27-19/h1-7,10-12H,8-9,13H2,(H,22,24)
InChIKeyGUEHYGPQILCUIO-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.40
Rot. Bonds4

About 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16930636) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16930636
Molecular FormulaC20H17ClN2O3S2
Molecular Weight432.95 g/mol
Exact Mass432.04
IUPAC Name3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClN2O3S2/c21-17-4-1-3-15(11-17)20(24)22-18-7-6-14-8-9-23(13-16(14)12-18)28(25,26)19-5-2-10-27-19/h1-7,10-12H,8-9,13H2,(H,22,24)
InChIKeyGUEHYGPQILCUIO-UHFFFAOYSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930051
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930651
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930619
5-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930629
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930686
2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16930636) is 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is GUEHYGPQILCUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/c21-17-4-1-3-15(11-17)20(24)22-18-7-6-14-8-9-23(13-16(14)12-18)28(25,26)19-5-2-10-27-19/h1-7,10-12H,8-9,13H2,(H,22,24).
What are the key properties of 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 432.95 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16930636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).