1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C28H32FN3O4S2 — CID 165388890

IUPAC1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN1CC2(CCC(c3ccccc3NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C28H32FN3O4S2/c1-31(2)38(35,36)23-11-9-22(10-12-23)37(33,34)30-26-7-5-4-6-24(26)20-14-16-28(17-15-20)19-32(3)27-18-21(29)8-13-25(27)28/h4-13,18,20,30H,14-17,19H2,1-3H3
InChIKeyYOUMGNWDPPTIFN-UHFFFAOYSA-N
MW557.71 g/mol
LogP4.92
Rot. Bonds6

About 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 165388890) has the molecular formula C28H32FN3O4S2 and a molecular weight of 557.71 g/mol. Its IUPAC name is 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID165388890
Molecular FormulaC28H32FN3O4S2
Molecular Weight557.71 g/mol
Exact Mass557.18
IUPAC Name1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN1CC2(CCC(c3ccccc3NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)c2ccc(F)cc21
InChIInChI=1S/C28H32FN3O4S2/c1-31(2)38(35,36)23-11-9-22(10-12-23)37(33,34)30-26-7-5-4-6-24(26)20-14-16-28(17-15-20)19-32(3)27-18-21(29)8-13-25(27)28/h4-13,18,20,30H,14-17,19H2,1-3H3
InChIKeyYOUMGNWDPPTIFN-UHFFFAOYSA-N
XLogP4.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide with MolForge

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Related Compounds

1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573141
4-N,4-N-dimethyl-1-N-[2-[methyl-(1-methylcyclohexyl)amino]phenyl]benzene-1,4-disulfonamide
CID 177252540
4-N,4-N-dimethyl-1-N-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]benzene-1,4-disulfonamide
CID 165388902
1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 24656677
1-N-[2-(diethylamino)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 156519229
4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide
CID 139007939
1-N-[3-chloro-2-(4-hydroxypiperidin-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 165376791
4-fluoro-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 9301214
N-[2-(benzenesulfonamido)-4-fluorophenyl]benzenesulfonamide
CID 70139608
4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 97314700
N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 6470682
1-N-cyclohexyl-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 859646

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 165388890) is 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN1CC2(CCC(c3ccccc3NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)c2ccc(F)cc21.
What is the InChIKey of 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is YOUMGNWDPPTIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S2/c1-31(2)38(35,36)23-11-9-22(10-12-23)37(33,34)30-26-7-5-4-6-24(26)20-14-16-28(17-15-20)19-32(3)27-18-21(29)8-13-25(27)28/h4-13,18,20,30H,14-17,19H2,1-3H3.
What are the key properties of 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 557.71 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(6-fluoro-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 165388890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).