3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide

C12H17N5O3S — CID 106966827

IUPAC3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide
SMILESCC(C)NCc1nnc(Nc2cccc(S(N)(=O)=O)c2)o1
InChIInChI=1S/C12H17N5O3S/c1-8(2)14-7-11-16-17-12(20-11)15-9-4-3-5-10(6-9)21(13,18)19/h3-6,8,14H,7H2,1-2H3,(H,15,17)(H2,13,18,19)
InChIKeyWSLKTCREZZUKEM-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.96
Rot. Bonds6

About 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide

3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide (PubChem CID 106966827) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide
PubChem CID106966827
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide
SMILESCC(C)NCc1nnc(Nc2cccc(S(N)(=O)=O)c2)o1
InChIInChI=1S/C12H17N5O3S/c1-8(2)14-7-11-16-17-12(20-11)15-9-4-3-5-10(6-9)21(13,18)19/h3-6,8,14H,7H2,1-2H3,(H,15,17)(H2,13,18,19)
InChIKeyWSLKTCREZZUKEM-UHFFFAOYSA-N
XLogP0.96
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide (CID 106966827) is 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide is CC(C)NCc1nnc(Nc2cccc(S(N)(=O)=O)c2)o1.
What is the InChIKey of 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is WSLKTCREZZUKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-8(2)14-7-11-16-17-12(20-11)15-9-4-3-5-10(6-9)21(13,18)19/h3-6,8,14H,7H2,1-2H3,(H,15,17)(H2,13,18,19).
What are the key properties of 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide?
3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 311.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 106966827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).