4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide

C35H40F3N3O4S — CID 66700701

IUPAC4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC2CCc3ccc(C(=O)N4CCC5(CC4)CCN(c4ccc(C(F)(F)F)cc4)CC5)cc32)c(C)c1
InChIInChI=1S/C35H40F3N3O4S/c1-23-20-29(45-3)21-24(2)32(23)46(43,44)39-31-11-6-25-4-5-26(22-30(25)31)33(42)41-18-14-34(15-19-41)12-16-40(17-13-34)28-9-7-27(8-10-28)35(36,37)38/h4-5,7-10,20-22,31,39H,6,11-19H2,1-3H3
InChIKeyZYJFWUGYLLMLDU-UHFFFAOYSA-N
MW655.78 g/mol
LogP6.82
Rot. Bonds6

About 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide

4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide (PubChem CID 66700701) has the molecular formula C35H40F3N3O4S and a molecular weight of 655.78 g/mol. Its IUPAC name is 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
PubChem CID66700701
Molecular FormulaC35H40F3N3O4S
Molecular Weight655.78 g/mol
Exact Mass655.27
IUPAC Name4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC2CCc3ccc(C(=O)N4CCC5(CC4)CCN(c4ccc(C(F)(F)F)cc4)CC5)cc32)c(C)c1
InChIInChI=1S/C35H40F3N3O4S/c1-23-20-29(45-3)21-24(2)32(23)46(43,44)39-31-11-6-25-4-5-26(22-30(25)31)33(42)41-18-14-34(15-19-41)12-16-40(17-13-34)28-9-7-27(8-10-28)35(36,37)38/h4-5,7-10,20-22,31,39H,6,11-19H2,1-3H3
InChIKeyZYJFWUGYLLMLDU-UHFFFAOYSA-N
XLogP6.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide (CID 66700701) is 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)NC2CCc3ccc(C(=O)N4CCC5(CC4)CCN(c4ccc(C(F)(F)F)cc4)CC5)cc32)c(C)c1.
What is the InChIKey of 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
The InChIKey is ZYJFWUGYLLMLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O4S/c1-23-20-29(45-3)21-24(2)32(23)46(43,44)39-31-11-6-25-4-5-26(22-30(25)31)33(42)41-18-14-34(15-19-41)12-16-40(17-13-34)28-9-7-27(8-10-28)35(36,37)38/h4-5,7-10,20-22,31,39H,6,11-19H2,1-3H3.
What are the key properties of 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide?
4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide has a molecular weight of 655.78 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,6-dimethyl-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide is sourced from PubChem (CID 66700701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).