2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide

C36H37F2N3O4S — CID 11995781

IUPAC2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1C1CCN(Cc2cccc(C(=O)N3CCc4ccc(NS(=O)(=O)c5c(F)cccc5F)cc43)c2)CC1
InChIInChI=1S/C36H37F2N3O4S/c1-24(2)45-34-12-4-3-9-30(34)26-15-18-40(19-16-26)23-25-7-5-8-28(21-25)36(42)41-20-17-27-13-14-29(22-33(27)41)39-46(43,44)35-31(37)10-6-11-32(35)38/h3-14,21-22,24,26,39H,15-20,23H2,1-2H3
InChIKeyWLFGRIBTTBCHKU-UHFFFAOYSA-N
MW645.77 g/mol
LogP7.14
Rot. Bonds9

About 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide

2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide (PubChem CID 11995781) has the molecular formula C36H37F2N3O4S and a molecular weight of 645.77 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide
PubChem CID11995781
Molecular FormulaC36H37F2N3O4S
Molecular Weight645.77 g/mol
Exact Mass645.25
IUPAC Name2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1C1CCN(Cc2cccc(C(=O)N3CCc4ccc(NS(=O)(=O)c5c(F)cccc5F)cc43)c2)CC1
InChIInChI=1S/C36H37F2N3O4S/c1-24(2)45-34-12-4-3-9-30(34)26-15-18-40(19-16-26)23-25-7-5-8-28(21-25)36(42)41-20-17-27-13-14-29(22-33(27)41)39-46(43,44)35-31(37)10-6-11-32(35)38/h3-14,21-22,24,26,39H,15-20,23H2,1-2H3
InChIKeyWLFGRIBTTBCHKU-UHFFFAOYSA-N
XLogP7.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroindol-1-yl-[4-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]phenyl]methanone
CID 11996345
2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide
CID 91207748
N-[4-[[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-5-yl]sulfamoyl]phenyl]acetamide
CID 143281086
(5-fluoro-2,3-dihydroindol-1-yl)-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 58692272
[5-(1,3-benzodioxol-5-ylmethylamino)-2,3-dihydroindol-1-yl]-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 58692253
but-2-enedioic acid;1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]piperidin-2-one
CID 70152371
N-[3-(2,3-dihydroindole-1-carbonyl)phenyl]methanesulfonamide
CID 8001369
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 27476815
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-1-(3-methoxyphenyl)methanesulfonamide
CID 43990206
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-1-(3,4-dimethoxyphenyl)methanesulfonamide
CID 43990209
1-(2,6-difluorophenyl)sulfonyl-4-[(3-propan-2-yloxyphenyl)methyl]piperazine
CID 55831490
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide (CID 11995781) is 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide is CC(C)Oc1ccccc1C1CCN(Cc2cccc(C(=O)N3CCc4ccc(NS(=O)(=O)c5c(F)cccc5F)cc43)c2)CC1.
What is the InChIKey of 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide?
The InChIKey is WLFGRIBTTBCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N3O4S/c1-24(2)45-34-12-4-3-9-30(34)26-15-18-40(19-16-26)23-25-7-5-8-28(21-25)36(42)41-20-17-27-13-14-29(22-33(27)41)39-46(43,44)35-31(37)10-6-11-32(35)38/h3-14,21-22,24,26,39H,15-20,23H2,1-2H3.
What are the key properties of 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide?
2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide has a molecular weight of 645.77 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzenesulfonamide is sourced from PubChem (CID 11995781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).