2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide

C32H36Cl2N4O3S — CID 67547088

About 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide

2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide (PubChem CID 67547088) has the molecular formula C32H36Cl2N4O3S and a molecular weight of 627.64 g/mol. Its IUPAC name is 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide
• PubChem CID: 67547088
• Molecular Formula: C32H36Cl2N4O3S
• Molecular Weight: 627.64 g/mol
• Exact Mass: 626.19
• IUPAC Name: 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide
• SMILES: CC1(C)CC(NS(=O)(=O)c2ccc(Cl)cc2Cl)c2cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)ccc21
• InChI: InChI=1S/C32H36Cl2N4O3S/c1-31(2)21-28(36-42(40,41)29-6-4-23(33)20-27(29)34)25-19-22(3-5-26(25)31)30(39)38-17-11-32(12-18-38)9-15-37(16-10-32)24-7-13-35-14-8-24/h3-8,13-14,19-20,28,36H,9-12,15-18,21H2,1-2H3
• InChIKey: WOZJKMDKAPYKGL-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide?

The IUPAC name of 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide (CID 67547088) is 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide.

What is the SMILES notation for 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide?

The canonical SMILES for 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide is CC1(C)CC(NS(=O)(=O)c2ccc(Cl)cc2Cl)c2cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)ccc21.

What is the InChIKey of 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide?

The InChIKey is WOZJKMDKAPYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O3S/c1-31(2)21-28(36-42(40,41)29-6-4-23(33)20-27(29)34)25-19-22(3-5-26(25)31)30(39)38-17-11-32(12-18-38)9-15-37(16-10-32)24-7-13-35-14-8-24/h3-8,13-14,19-20,28,36H,9-12,15-18,21H2,1-2H3.

What are the key properties of 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide?

2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide has a molecular weight of 627.64 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzenesulfonamide is sourced from PubChem (CID 67547088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).