N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide

C21H22F3N3O3S — CID 11453792

IUPACN-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H22F3N3O3S/c1-27-10-2-3-16(27)11-14-13-25-20-9-4-15(12-19(14)20)26-31(28,29)18-7-5-17(6-8-18)30-21(22,23)24/h4-9,12-13,16,25-26H,2-3,10-11H2,1H3/t16-/m1/s1
InChIKeyXHCMMJPZXZJLCC-MRXNPFEDSA-N
MW453.49 g/mol
LogP4.50
Rot. Bonds6

About N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 11453792) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID11453792
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC NameN-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H22F3N3O3S/c1-27-10-2-3-16(27)11-14-13-25-20-9-4-15(12-19(14)20)26-31(28,29)18-7-5-17(6-8-18)30-21(22,23)24/h4-9,12-13,16,25-26H,2-3,10-11H2,1H3/t16-/m1/s1
InChIKeyXHCMMJPZXZJLCC-MRXNPFEDSA-N
XLogP4.50
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 681823
6-[(2R)-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]ethyl]pyrrolidin-1-yl]sulfonyl-1H-indole
CID 44340836
6-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173771
5-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173792
US9663498, Example 23
CID 118181441
3-(difluoromethyl)-6-fluoro-1-((4-methoxy-3-(piperazin-1-yl) phenyl)sulfonyl)-1H-indole
CID 118181454
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
Substituted phenylsulfonyltryptamine, 11l
CID 23655467
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
4-[3-(2-Diethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 10250472
4-methoxy-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11211722
4-[5-Methoxy-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-indole-1-sulfonyl]-phenylamine
CID 11361090

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 11453792) is N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide is CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XHCMMJPZXZJLCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-27-10-2-3-16(27)11-14-13-25-20-9-4-15(12-19(14)20)26-31(28,29)18-7-5-17(6-8-18)30-21(22,23)24/h4-9,12-13,16,25-26H,2-3,10-11H2,1H3/t16-/m1/s1.
What are the key properties of N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 11453792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).