3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide

C19H21ClN2O3S — CID 110371066

IUPAC3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-14-6-7-17(12-18(14)20)26(24,25)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3
InChIKeyVMKDPFTWNIEXGK-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.90
Rot. Bonds5

About 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide

3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 110371066) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID110371066
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-14-6-7-17(12-18(14)20)26(24,25)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3
InChIKeyVMKDPFTWNIEXGK-UHFFFAOYSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242215
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110371057
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17451861
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
1-(4-chlorophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]methanesulfonamide
CID 110371073
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 3466822

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide (CID 110371066) is 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is VMKDPFTWNIEXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-14-6-7-17(12-18(14)20)26(24,25)21-10-8-19(23)22-11-9-15-4-2-3-5-16(15)13-22/h2-7,12,21H,8-11,13H2,1H3.
What are the key properties of 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 392.91 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 110371066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).