2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide

C22H21ClN2O3S2 — CID 55344689

IUPAC2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide
SMILESCN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H21ClN2O3S2/c1-24(15-18-7-4-12-29-18)22(26)20-13-19(8-9-21(20)23)30(27,28)25-11-10-16-5-2-3-6-17(16)14-25/h2-9,12-13H,10-11,14-15H2,1H3
InChIKeyBFBPSZDKLOIUOC-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide

2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 55344689) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide
PubChem CID55344689
Molecular FormulaC22H21ClN2O3S2
Molecular Weight461.01 g/mol
Exact Mass460.07
IUPAC Name2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide
SMILESCN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H21ClN2O3S2/c1-24(15-18-7-4-12-29-18)22(26)20-13-19(8-9-21(20)23)30(27,28)25-11-10-16-5-2-3-6-17(16)14-25/h2-9,12-13H,10-11,14-15H2,1H3
InChIKeyBFBPSZDKLOIUOC-UHFFFAOYSA-N
XLogP4.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
CID 86939438
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)benzamide
CID 55589971
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969454
2-chloro-N-methyl-5-pyrrolidin-1-ylsulfonyl-N-(thiophen-3-ylmethyl)benzamide
CID 18127125
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 6503837
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
CID 55646962
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
4-amino-2-chloro-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 43527196
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 29441482
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide (CID 55344689) is 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide is CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is BFBPSZDKLOIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c1-24(15-18-7-4-12-29-18)22(26)20-13-19(8-9-21(20)23)30(27,28)25-11-10-16-5-2-3-6-17(16)14-25/h2-9,12-13H,10-11,14-15H2,1H3.
What are the key properties of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide?
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 461.01 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 55344689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).