N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide

C21H21F2N5O3S — CID 126508071

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide
SMILESCC(C)n1ncc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)S(C)(=O)=O)cc21
InChIInChI=1S/C21H21F2N5O3S/c1-13(2)28-18-10-17(9-8-16(18)11-24-28)27(32(3,29)30)12-14-4-6-15(7-5-14)20-25-26-21(31-20)19(22)23/h4-11,13,19H,12H2,1-3H3
InChIKeyMSXXSPHHMQYQAH-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.57
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide (PubChem CID 126508071) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide
PubChem CID126508071
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide
SMILESCC(C)n1ncc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)S(C)(=O)=O)cc21
InChIInChI=1S/C21H21F2N5O3S/c1-13(2)28-18-10-17(9-8-16(18)11-24-28)27(32(3,29)30)12-14-4-6-15(7-5-14)20-25-26-21(31-20)19(22)23/h4-11,13,19H,12H2,1-3H3
InChIKeyMSXXSPHHMQYQAH-UHFFFAOYSA-N
XLogP4.57
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide (CID 126508071) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide is CC(C)n1ncc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)S(C)(=O)=O)cc21.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide?
The InChIKey is MSXXSPHHMQYQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-13(2)28-18-10-17(9-8-16(18)11-24-28)27(32(3,29)30)12-14-4-6-15(7-5-14)20-25-26-21(31-20)19(22)23/h4-11,13,19H,12H2,1-3H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide is sourced from PubChem (CID 126508071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).