N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine

C16H23N3O2S — CID 164634617

IUPACN-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine
SMILESCCn1ncc2ccc(N[C@@H](C)C3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C16H23N3O2S/c1-3-19-16-10-15(5-4-14(16)11-17-19)18-12(2)13-6-8-22(20,21)9-7-13/h4-5,10-13,18H,3,6-9H2,1-2H3/t12-/m0/s1
InChIKeyGQQXUUZIHOXUQC-LBPRGKRZSA-N
MW321.45 g/mol
LogP2.68
Rot. Bonds4

About N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine

N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine (PubChem CID 164634617) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine
PubChem CID164634617
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine
SMILESCCn1ncc2ccc(N[C@@H](C)C3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C16H23N3O2S/c1-3-19-16-10-15(5-4-14(16)11-17-19)18-12(2)13-6-8-22(20,21)9-7-13/h4-5,10-13,18H,3,6-9H2,1-2H3/t12-/m0/s1
InChIKeyGQQXUUZIHOXUQC-LBPRGKRZSA-N
XLogP2.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine?
The IUPAC name of N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine (CID 164634617) is N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine.
What is the SMILES notation for N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine?
The canonical SMILES for N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine is CCn1ncc2ccc(N[C@@H](C)C3CCS(=O)(=O)CC3)cc21.
What is the InChIKey of N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine?
The InChIKey is GQQXUUZIHOXUQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-3-19-16-10-15(5-4-14(16)11-17-19)18-12(2)13-6-8-22(20,21)9-7-13/h4-5,10-13,18H,3,6-9H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine?
N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine has a molecular weight of 321.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1-ethylindazol-6-amine is sourced from PubChem (CID 164634617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).