N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide

C21H20ClF2N3O5S — CID 90441409

IUPACN-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCC(CO)C(O)C2)cc2[nH]ccc12
InChIInChI=1S/C21H20ClF2N3O5S/c22-16-5-12(6-17(23)20(16)24)26-21(30)15-7-13(8-18-14(15)1-3-25-18)33(31,32)27-4-2-11(10-28)19(29)9-27/h1,3,5-8,11,19,25,28-29H,2,4,9-10H2,(H,26,30)
InChIKeyOECSTDCHMANLDM-UHFFFAOYSA-N
MW499.92 g/mol
LogP2.72
Rot. Bonds5

About N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide

N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide (PubChem CID 90441409) has the molecular formula C21H20ClF2N3O5S and a molecular weight of 499.92 g/mol. Its IUPAC name is N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide
PubChem CID90441409
Molecular FormulaC21H20ClF2N3O5S
Molecular Weight499.92 g/mol
Exact Mass499.08
IUPAC NameN-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCC(CO)C(O)C2)cc2[nH]ccc12
InChIInChI=1S/C21H20ClF2N3O5S/c22-16-5-12(6-17(23)20(16)24)26-21(30)15-7-13(8-18-14(15)1-3-25-18)33(31,32)27-4-2-11(10-28)19(29)9-27/h1,3,5-8,11,19,25,28-29H,2,4,9-10H2,(H,26,30)
InChIKeyOECSTDCHMANLDM-UHFFFAOYSA-N
XLogP2.72
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4,5-difluorophenyl)-4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide;4-fluoro-3-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide;4-fluoro-3-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167652341
N-(3,4-difluorophenyl)-5-(3-hydroxyazetidin-1-yl)sulfonyl-1H-indole-7-carboxamide
CID 121385137
4-chloro-N-(3-chloro-4,5-difluorophenyl)-3-(3-ethyl-4-hydroxypiperidin-1-yl)sulfonylbenzamide;N-(3-chloro-4,5-difluorophenyl)-3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzamide;3-(4-hydroxypiperidin-1-yl)sulfonyl-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 160925838
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
2-chloro-N-(4-cyclopentyloxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 46570003
N-(3-chloro-4-fluorophenyl)-6-(3-fluoro-4-hydroxypyrrolidin-1-yl)sulfonyl-1H-indene-4-carboxamide
CID 118180519
1-(4-chlorophenyl)sulfonyl-N-(1H-indol-4-yl)piperidine-4-carboxamide
CID 71704081
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 129212997
2-fluoro-N-(3-fluoro-4-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3673075
2-chloro-5-[(2-methoxycyclopentyl)sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130254599
N-(4-ethylphenyl)-2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3702946

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide?
The IUPAC name of N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide (CID 90441409) is N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide is O=C(Nc1cc(F)c(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCC(CO)C(O)C2)cc2[nH]ccc12.
What is the InChIKey of N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide?
The InChIKey is OECSTDCHMANLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O5S/c22-16-5-12(6-17(23)20(16)24)26-21(30)15-7-13(8-18-14(15)1-3-25-18)33(31,32)27-4-2-11(10-28)19(29)9-27/h1,3,5-8,11,19,25,28-29H,2,4,9-10H2,(H,26,30).
What are the key properties of N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide?
N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide has a molecular weight of 499.92 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-difluorophenyl)-6-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-indole-4-carboxamide is sourced from PubChem (CID 90441409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).