N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C27H27F3N4O3S — CID 122545344

IUPACN-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccncc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H27F3N4O3S/c1-31-38(36,37)20-7-4-18(5-8-20)15-33-25(35)34-17-26(11-2-3-12-26)22-14-19(6-9-24(22)34)21-10-13-32-16-23(21)27(28,29)30/h4-10,13-14,16,31H,2-3,11-12,15,17H2,1H3,(H,33,35)
InChIKeyMSUJODNJCWAVTN-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.22
Rot. Bonds5

About N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545344) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545344
Molecular FormulaC27H27F3N4O3S
Molecular Weight544.60 g/mol
Exact Mass544.18
IUPAC NameN-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccncc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C27H27F3N4O3S/c1-31-38(36,37)20-7-4-18(5-8-20)15-33-25(35)34-17-26(11-2-3-12-26)22-14-19(6-9-24(22)34)21-10-13-32-16-23(21)27(28,29)30/h4-10,13-14,16,31H,2-3,11-12,15,17H2,1H3,(H,33,35)
InChIKeyMSUJODNJCWAVTN-UHFFFAOYSA-N
XLogP5.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylsulfonyl)-N-(4-(pyridin-4-yl)phenyl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 9890550
1-(methylsulfonyl)-N-(3-(pyridin-4-yl)phenyl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 44573614
1-(methylsulfonyl)-N-(4-(pyridin-2-yl)phenyl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 44573704
1-(methylsulfonyl)-N-(4-(pyridin-3-yl)phenyl)spiro[indoline-3,4''-piperidine]-1''-carboxamide
CID 44573705
4-fluoro-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-ylcarbamoyl)benzenesulfonamide
CID 45270273
4-[3-Methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzenesulfonamide
CID 127045644
1-[4-[Methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928451
N-[4-[(4-propylphenyl)sulfonylamino]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510631
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510636
5-(3-amino-6-(4-(N-cyclopropyl-N-methylsulfamoyl)phenyl)pyrazin-2-yl)-N-methylindoline-1-carboxamide
CID 60196662
1-[4-[[4-Methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610159
N-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]indole-1-carboxamide
CID 90100688

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545344) is N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccncc4C(F)(F)F)ccc32)cc1.
What is the InChIKey of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is MSUJODNJCWAVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-31-38(36,37)20-7-4-18(5-8-20)15-33-25(35)34-17-26(11-2-3-12-26)22-14-19(6-9-24(22)34)21-10-13-32-16-23(21)27(28,29)30/h4-10,13-14,16,31H,2-3,11-12,15,17H2,1H3,(H,33,35).
What are the key properties of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[3-(trifluoromethyl)-4-pyridinyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).