N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide

C29H27ClN4O4S — CID 163246102

About N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide

N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide (PubChem CID 163246102) has the molecular formula C29H27ClN4O4S and a molecular weight of 563.08 g/mol. Its IUPAC name is N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
• PubChem CID: 163246102
• Molecular Formula: C29H27ClN4O4S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)N3Cc4ccccc4C[C@@H]3CO)c2)n1
• InChI: InChI=1S/C29H27ClN4O4S/c1-18-7-5-8-19(2)27(18)25-15-26(30)32-29(31-25)33-39(37,38)24-12-6-11-21(14-24)28(36)34-16-22-10-4-3-9-20(22)13-23(34)17-35/h3-12,14-15,23,35H,13,16-17H2,1-2H3,(H,31,32,33)/t23-/m1/s1
• InChIKey: NLQPXHAGRQISJC-HSZRJFAPSA-N
• XLogP: 4.77
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?

The IUPAC name of N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide (CID 163246102) is N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide.

What is the SMILES notation for N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?

The canonical SMILES for N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)N3Cc4ccccc4C[C@@H]3CO)c2)n1.

What is the InChIKey of N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?

The InChIKey is NLQPXHAGRQISJC-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27ClN4O4S/c1-18-7-5-8-19(2)27(18)25-15-26(30)32-29(31-25)33-39(37,38)24-12-6-11-21(14-24)28(36)34-16-22-10-4-3-9-20(22)13-23(34)17-35/h3-12,14-15,23,35H,13,16-17H2,1-2H3,(H,31,32,33)/t23-/m1/s1.

What are the key properties of N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?

N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide has a molecular weight of 563.08 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 163246102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).