3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide

C29H20F3N3O3S — CID 46879895

IUPAC3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide
SMILESCc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIInChI=1S/C29H20F3N3O3S/c1-17-15-35(16-18-6-7-19-4-2-3-5-20(19)10-18)29-23(17)11-21(30)12-24(29)27-14-28(33-38-27)34-39(36,37)22-8-9-25(31)26(32)13-22/h2-15H,16H2,1H3,(H,33,34)
InChIKeyVNSGVHXMZXWABG-UHFFFAOYSA-N
MW547.56 g/mol
LogP7.02
Rot. Bonds6

About 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide

3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide (PubChem CID 46879895) has the molecular formula C29H20F3N3O3S and a molecular weight of 547.56 g/mol. Its IUPAC name is 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide
PubChem CID46879895
Molecular FormulaC29H20F3N3O3S
Molecular Weight547.56 g/mol
Exact Mass547.12
IUPAC Name3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide
SMILESCc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIInChI=1S/C29H20F3N3O3S/c1-17-15-35(16-18-6-7-19-4-2-3-5-20(19)10-18)29-23(17)11-21(30)12-24(29)27-14-28(33-38-27)34-39(36,37)22-8-9-25(31)26(32)13-22/h2-15H,16H2,1H3,(H,33,34)
InChIKeyVNSGVHXMZXWABG-UHFFFAOYSA-N
XLogP7.02
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[[(2S)-1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311915
3,4-dichloro-N-(5-(1-(2,4-dichlorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)isoxazol-3-yl)benzenesulfonamide
CID 46879859
N-(5-(1-(2,4-dichlorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)isoxazol-3-yl)-3,4-difluorobenzenesulfonamide
CID 46879894
4,5-dichloro-N-(5-(5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)-1H-indol-7-yl)isoxazol-3-yl)thiophene-2-sulfonamide
CID 46879758
2,4,5-trifluoro-N-(5-(5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)-1H-indol-7-yl)isoxazol-3-yl)benzenesulfonamide
CID 46879800
N-(5-(1-(2,4-dichlorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)isoxazol-3-yl)-2,4,5-trifluorobenzenesulfonamide
CID 46879801
3,4-dichloro-N-(5-(5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)-1H-indol-7-yl)isoxazol-3-yl)benzenesulfonamide
CID 46879858
N-(5-(1-(3,4-difluorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)isoxazol-3-yl)-3,4-difluorobenzenesulfonamide
CID 46879999
N-(5-(1-(3,4-difluorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)isoxazol-3-yl)-2,3,4-trifluorobenzenesulfonamide
CID 46879998
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 21460581
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide
CID 56944382
5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole
CID 59259513

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide (CID 46879895) is 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide is Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12.
What is the InChIKey of 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The InChIKey is VNSGVHXMZXWABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3O3S/c1-17-15-35(16-18-6-7-19-4-2-3-5-20(19)10-18)29-23(17)11-21(30)12-24(29)27-14-28(33-38-27)34-39(36,37)22-8-9-25(31)26(32)13-22/h2-15H,16H2,1H3,(H,33,34).
What are the key properties of 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide has a molecular weight of 547.56 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 46879895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).