4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H26N2O4S — CID 16801195

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H26N2O4S/c1-23(16-20-7-4-14-28-20)29(26,27)21-10-8-18(9-11-21)22(25)24-13-12-17-5-2-3-6-19(17)15-24/h2-3,5-6,8-11,20H,4,7,12-16H2,1H3
InChIKeyCVCAKOSUZDBWDB-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.68
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 16801195) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID16801195
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H26N2O4S/c1-23(16-20-7-4-14-28-20)29(26,27)21-10-8-18(9-11-21)22(25)24-13-12-17-5-2-3-6-19(17)15-24/h2-3,5-6,8-11,20H,4,7,12-16H2,1H3
InChIKeyCVCAKOSUZDBWDB-UHFFFAOYSA-N
XLogP2.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 16801195) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is CVCAKOSUZDBWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-23(16-20-7-4-14-28-20)29(26,27)21-10-8-18(9-11-21)22(25)24-13-12-17-5-2-3-6-19(17)15-24/h2-3,5-6,8-11,20H,4,7,12-16H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 16801195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).