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

C17H17N7O2S2 — CID 122507392

IUPAC2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
SMILESNCCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C17H17N7O2S2/c18-6-7-28(25,26)24-14-3-1-2-11(8-14)16-22-23-17(27-16)20-13-4-5-15-12(9-13)10-19-21-15/h1-5,8-10,24H,6-7,18H2,(H,19,21)(H,20,23)
InChIKeyDWLHJCKPLOKOKZ-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.53
Rot. Bonds7

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

2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 122507392) has the molecular formula C17H17N7O2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
PubChem CID122507392
Molecular FormulaC17H17N7O2S2
Molecular Weight415.50 g/mol
Exact Mass415.09
IUPAC Name2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
SMILESNCCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C17H17N7O2S2/c18-6-7-28(25,26)24-14-3-1-2-11(8-14)16-22-23-17(27-16)20-13-4-5-15-12(9-13)10-19-21-15/h1-5,8-10,24H,6-7,18H2,(H,19,21)(H,20,23)
InChIKeyDWLHJCKPLOKOKZ-UHFFFAOYSA-N
XLogP2.53
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide (CID 122507392) is 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide is NCCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.
What is the InChIKey of 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is DWLHJCKPLOKOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S2/c18-6-7-28(25,26)24-14-3-1-2-11(8-14)16-22-23-17(27-16)20-13-4-5-15-12(9-13)10-19-21-15/h1-5,8-10,24H,6-7,18H2,(H,19,21)(H,20,23).
What are the key properties of 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?
2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 415.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 122507392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).