2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide

C22H25ClN2O3S — CID 86939438

IUPAC2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
SMILESCCN(CC1CC1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-2-24(14-16-7-8-16)22(26)20-13-19(9-10-21(20)23)29(27,28)25-12-11-17-5-3-4-6-18(17)15-25/h3-6,9-10,13,16H,2,7-8,11-12,14-15H2,1H3
InChIKeyZONCXYKPIXTFBW-UHFFFAOYSA-N
MW432.97 g/mol
LogP3.96
Rot. Bonds6

About 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide

2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide (PubChem CID 86939438) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
PubChem CID86939438
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
SMILESCCN(CC1CC1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-2-24(14-16-7-8-16)22(26)20-13-19(9-10-21(20)23)29(27,28)25-12-11-17-5-3-4-6-18(17)15-25/h3-6,9-10,13,16H,2,7-8,11-12,14-15H2,1H3
InChIKeyZONCXYKPIXTFBW-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide?
The IUPAC name of 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide (CID 86939438) is 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide.
What is the SMILES notation for 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide?
The canonical SMILES for 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide is CCN(CC1CC1)C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide?
The InChIKey is ZONCXYKPIXTFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-2-24(14-16-7-8-16)22(26)20-13-19(9-10-21(20)23)29(27,28)25-12-11-17-5-3-4-6-18(17)15-25/h3-6,9-10,13,16H,2,7-8,11-12,14-15H2,1H3.
What are the key properties of 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide?
2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide has a molecular weight of 432.97 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide is sourced from PubChem (CID 86939438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).