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

C33H39ClN4O3S — CID 66700741

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

2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide (PubChem CID 66700741) has the molecular formula C33H39ClN4O3S and a molecular weight of 607.22 g/mol. Its IUPAC name is 2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide
• PubChem CID: 66700741
• Molecular Formula: C33H39ClN4O3S
• Molecular Weight: 607.22 g/mol
• Exact Mass: 606.24
• IUPAC Name: 2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide
• SMILES: Cc1cccc(Cl)c1S(=O)(=O)NC1CC(C)(C)c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21
• InChI: InChI=1S/C33H39ClN4O3S/c1-23-5-4-6-28(34)30(23)42(40,41)36-29-22-32(2,3)27-8-7-24(21-26(27)29)31(39)38-19-13-33(14-20-38)11-17-37(18-12-33)25-9-15-35-16-10-25/h4-10,15-16,21,29,36H,11-14,17-20,22H2,1-3H3
• InChIKey: UCRJXMPHPYRNRO-UHFFFAOYSA-N
• XLogP: 6.27
• 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	607.22
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide (CID 66700741) is 2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide.

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

The canonical SMILES for 2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)NC1CC(C)(C)c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21.

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

The InChIKey is UCRJXMPHPYRNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O3S/c1-23-5-4-6-28(34)30(23)42(40,41)36-29-22-32(2,3)27-8-7-24(21-26(27)29)31(39)38-19-13-33(14-20-38)11-17-37(18-12-33)25-9-15-35-16-10-25/h4-10,15-16,21,29,36H,11-14,17-20,22H2,1-3H3.

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

2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide has a molecular weight of 607.22 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 66700741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).