N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide

C21H16F2N6O2S2 — CID 168679162

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(-c3ccccc3)c21
InChIInChI=1S/C21H16F2N6O2S2/c1-29-17-14(12-5-3-2-4-6-12)9-13(33(30,31)28-21(11-24)7-8-21)10-15(17)16(27-29)19-25-26-20(32-19)18(22)23/h2-6,9-10,18,28H,7-8H2,1H3
InChIKeyZHFANDYUPYOGQA-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.03
Rot. Bonds6

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide (PubChem CID 168679162) has the molecular formula C21H16F2N6O2S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide
PubChem CID168679162
Molecular FormulaC21H16F2N6O2S2
Molecular Weight486.53 g/mol
Exact Mass486.07
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(-c3ccccc3)c21
InChIInChI=1S/C21H16F2N6O2S2/c1-29-17-14(12-5-3-2-4-6-12)9-13(33(30,31)28-21(11-24)7-8-21)10-15(17)16(27-29)19-25-26-20(32-19)18(22)23/h2-6,9-10,18,28H,7-8H2,1H3
InChIKeyZHFANDYUPYOGQA-UHFFFAOYSA-N
XLogP4.03
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide (CID 168679162) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(-c3ccccc3)c21.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide?
The InChIKey is ZHFANDYUPYOGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O2S2/c1-29-17-14(12-5-3-2-4-6-12)9-13(33(30,31)28-21(11-24)7-8-21)10-15(17)16(27-29)19-25-26-20(32-19)18(22)23/h2-6,9-10,18,28H,7-8H2,1H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide has a molecular weight of 486.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-phenylindazole-5-sulfonamide is sourced from PubChem (CID 168679162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).