N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide

C17H16N6O2S2 — CID 122507464

IUPACN-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C17H16N6O2S2/c1-2-27(24,25)23-14-5-3-4-11(8-14)16-21-22-17(26-16)19-13-6-7-15-12(9-13)10-18-20-15/h3-10,23H,2H2,1H3,(H,18,20)(H,19,22)
InChIKeyJQTWKEQQCOFNEM-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.59
Rot. Bonds6

About N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide

N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 122507464) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
PubChem CID122507464
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC NameN-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C17H16N6O2S2/c1-2-27(24,25)23-14-5-3-4-11(8-14)16-21-22-17(26-16)19-13-6-7-15-12(9-13)10-18-20-15/h3-10,23H,2H2,1H3,(H,18,20)(H,19,22)
InChIKeyJQTWKEQQCOFNEM-UHFFFAOYSA-N
XLogP3.59
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide (CID 122507464) is N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.
What is the InChIKey of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is JQTWKEQQCOFNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-2-27(24,25)23-14-5-3-4-11(8-14)16-21-22-17(26-16)19-13-6-7-15-12(9-13)10-18-20-15/h3-10,23H,2H2,1H3,(H,18,20)(H,19,22).
What are the key properties of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 400.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 122507464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).