N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide

C16H10BrClF2N2O2S — CID 135201451

IUPACN-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide
SMILESC=C1C=C(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)C(F)=CC(Br)=C1F
InChIInChI=1S/C16H10BrClF2N2O2S/c1-8-4-14(12(19)6-11(17)16(8)20)22-25(23,24)15-7-21-13-5-9(18)2-3-10(13)15/h2-7,21-22H,1H2
InChIKeyMZCLGTVYJFAGFJ-UHFFFAOYSA-N
MW447.69 g/mol
LogP4.98
Rot. Bonds3

About N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide

N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide (PubChem CID 135201451) has the molecular formula C16H10BrClF2N2O2S and a molecular weight of 447.69 g/mol. Its IUPAC name is N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide
PubChem CID135201451
Molecular FormulaC16H10BrClF2N2O2S
Molecular Weight447.69 g/mol
Exact Mass445.93
IUPAC NameN-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide
SMILESC=C1C=C(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)C(F)=CC(Br)=C1F
InChIInChI=1S/C16H10BrClF2N2O2S/c1-8-4-14(12(19)6-11(17)16(8)20)22-25(23,24)15-7-21-13-5-9(18)2-3-10(13)15/h2-7,21-22H,1H2
InChIKeyMZCLGTVYJFAGFJ-UHFFFAOYSA-N
XLogP4.98
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2,5-difluorophenyl)-6-chloro-1H-indole-3-sulfonamide
CID 135201048
N-(5-bromopyrazin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 150603744
6-chloro-N-(5-ethenyl-3,6-difluoro-2-pyridinyl)-1H-indole-3-sulfonamide
CID 135201227
6-chloro-N-(4-cyano-2,5-difluorophenyl)-1H-indole-3-sulfonamide
CID 135188166
6-bromo-N-(2,4,5-trifluorophenyl)-1H-indole-3-sulfonamide
CID 135201012
6-chloro-N-[5-chloro-3-fluoro-6-(fluoromethyl)-2-pyridinyl]-1H-indole-3-sulfonamide
CID 135191791
N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
CID 164908387
6-chloro-N-(4-methylthiophen-3-yl)-1H-indole-3-sulfonamide
CID 176711099
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
6-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-1H-indole-3-sulfonamide
CID 176710664
6-chloro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-1H-indole-3-sulfonamide
CID 167894761
6-chloro-N-(3,3-difluorocyclobutyl)-1H-indole-3-sulfonamide
CID 167817801

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide?
The IUPAC name of N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide (CID 135201451) is N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide.
What is the SMILES notation for N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide?
The canonical SMILES for N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide is C=C1C=C(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)C(F)=CC(Br)=C1F.
What is the InChIKey of N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide?
The InChIKey is MZCLGTVYJFAGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF2N2O2S/c1-8-4-14(12(19)6-11(17)16(8)20)22-25(23,24)15-7-21-13-5-9(18)2-3-10(13)15/h2-7,21-22H,1H2.
What are the key properties of N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide?
N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide has a molecular weight of 447.69 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4,7-difluoro-3-methylidenecyclohepta-1,4,6-trien-1-yl)-6-chloro-1H-indole-3-sulfonamide is sourced from PubChem (CID 135201451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).