4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol

C19H27N3O3S — CID 68897309

IUPAC4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C19H27N3O3S/c1-15(2)20-14-17(23)12-13-21-18-10-6-7-11-19(18)22(26(21,24)25)16-8-4-3-5-9-16/h3-11,15,17,20,23-25H,12-14H2,1-2H3
InChIKeyKQNWLRABSCYJBF-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.97
Rot. Bonds7

About 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol

4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol (PubChem CID 68897309) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol
PubChem CID68897309
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C19H27N3O3S/c1-15(2)20-14-17(23)12-13-21-18-10-6-7-11-19(18)22(26(21,24)25)16-8-4-3-5-9-16/h3-11,15,17,20,23-25H,12-14H2,1-2H3
InChIKeyKQNWLRABSCYJBF-UHFFFAOYSA-N
XLogP3.97
TPSA79.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol?
The IUPAC name of 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol (CID 68897309) is 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol is CC(C)NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(O)O.
What is the InChIKey of 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol?
The InChIKey is KQNWLRABSCYJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-15(2)20-14-17(23)12-13-21-18-10-6-7-11-19(18)22(26(21,24)25)16-8-4-3-5-9-16/h3-11,15,17,20,23-25H,12-14H2,1-2H3.
What are the key properties of 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol?
4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol has a molecular weight of 377.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 68897309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).