2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide

C31H34Cl2N4O3S — CID 66700665

About 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide

2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide (PubChem CID 66700665) has the molecular formula C31H34Cl2N4O3S and a molecular weight of 613.61 g/mol. Its IUPAC name is 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
• PubChem CID: 66700665
• Molecular Formula: C31H34Cl2N4O3S
• Molecular Weight: 613.61 g/mol
• Exact Mass: 612.17
• IUPAC Name: 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
• SMILES: CN(C1CCc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21)S(=O)(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H34Cl2N4O3S/c1-35(41(39,40)29-7-5-24(32)21-27(29)33)28-6-4-22-2-3-23(20-26(22)28)30(38)37-18-12-31(13-19-37)10-16-36(17-11-31)25-8-14-34-15-9-25/h2-3,5,7-9,14-15,20-21,28H,4,6,10-13,16-19H2,1H3
• InChIKey: TWLMSKXXIWCGQU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide (CID 66700665) is 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide.

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

The canonical SMILES for 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide is CN(C1CCc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21)S(=O)(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is TWLMSKXXIWCGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3S/c1-35(41(39,40)29-7-5-24(32)21-27(29)33)28-6-4-22-2-3-23(20-26(22)28)30(38)37-18-12-31(13-19-37)10-16-36(17-11-31)25-8-14-34-15-9-25/h2-3,5,7-9,14-15,20-21,28H,4,6,10-13,16-19H2,1H3.

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

2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide has a molecular weight of 613.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide is sourced from PubChem (CID 66700665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).