6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide

C31H18Cl2F5N5O7S2 — CID 161149865

IUPAC6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide
SMILESCOc1ccc2c(S(=O)(=O)Nc3cc(F)c(Cl)cc3F)c(F)[nH]c2c1.N#Cc1cc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)c2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H8ClF2N3O4S.C15H10ClF3N2O3S/c17-9-1-2-10-11(5-9)21-7-14(10)27(23,24)22-12-3-8(6-20)4-13-15(12)26-16(18,19)25-13;1-24-7-2-3-8-12(4-7)20-15(19)14(8)25(22,23)21-13-6-10(17)9(16)5-11(13)18/h1-5,7,21-22H;2-6,20-21H,1H3
InChIKeyUONNBAGIVWWWEA-UHFFFAOYSA-N
MW802.54 g/mol
LogP7.86
Rot. Bonds7

About 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide

6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide (PubChem CID 161149865) has the molecular formula C31H18Cl2F5N5O7S2 and a molecular weight of 802.54 g/mol. Its IUPAC name is 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide
PubChem CID161149865
Molecular FormulaC31H18Cl2F5N5O7S2
Molecular Weight802.54 g/mol
Exact Mass800.99
IUPAC Name6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide
SMILESCOc1ccc2c(S(=O)(=O)Nc3cc(F)c(Cl)cc3F)c(F)[nH]c2c1.N#Cc1cc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)c2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H8ClF2N3O4S.C15H10ClF3N2O3S/c17-9-1-2-10-11(5-9)21-7-14(10)27(23,24)22-12-3-8(6-20)4-13-15(12)26-16(18,19)25-13;1-24-7-2-3-8-12(4-7)20-15(19)14(8)25(22,23)21-13-6-10(17)9(16)5-11(13)18/h1-5,7,21-22H;2-6,20-21H,1H3
InChIKeyUONNBAGIVWWWEA-UHFFFAOYSA-N
XLogP7.86
TPSA175.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.54
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide with MolForge

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Related Compounds

6-methoxy-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)-1H-indole-3-sulfonamide
CID 135201013
6-chloro-N-(4-cyano-2,5-difluorophenyl)-1H-indole-3-sulfonamide
CID 135188166
N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide
CID 135187062
N-(4-bromo-2,5-difluorophenyl)-6-chloro-1H-indole-3-sulfonamide
CID 135201048
6-chloro-N-(6-methoxy-1,2-benzoxazol-3-yl)-1H-indole-3-sulfonamide
CID 167940139
3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole
CID 161138082
N-(4-chloro-2,5-difluorophenyl)-6-thiophen-3-yl-1H-indole-3-sulfonamide
CID 135201179
6-chloro-7-methoxy-N-(2,4,5-trifluorophenyl)-1H-indole-3-sulfonamide
CID 135188145
6-chloro-N-(4-methylthiophen-3-yl)-1H-indole-3-sulfonamide
CID 176711099
6-chloro-N-(5-cyano-1-propylpyrazol-4-yl)-1H-indole-3-sulfonamide
CID 176710721
N-(4-cyano-2-fluorophenyl)-6-phenylmethoxy-1H-indole-3-sulfonamide
CID 142393412
6-chloro-N-[5-fluoro-6-(2-fluoroethoxy)-2-methoxy-3-pyridinyl]-1H-indole-3-sulfonamide
CID 146278102

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide (CID 161149865) is 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide is COc1ccc2c(S(=O)(=O)Nc3cc(F)c(Cl)cc3F)c(F)[nH]c2c1.N#Cc1cc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)c2c(c1)OC(F)(F)O2.
What is the InChIKey of 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide?
The InChIKey is UONNBAGIVWWWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF2N3O4S.C15H10ClF3N2O3S/c17-9-1-2-10-11(5-9)21-7-14(10)27(23,24)22-12-3-8(6-20)4-13-15(12)26-16(18,19)25-13;1-24-7-2-3-8-12(4-7)20-15(19)14(8)25(22,23)21-13-6-10(17)9(16)5-11(13)18/h1-5,7,21-22H;2-6,20-21H,1H3.
What are the key properties of 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide?
6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide has a molecular weight of 802.54 g/mol, XLogP of 7.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide is sourced from PubChem (CID 161149865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).