[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

C24H29N3O6S2 — CID 130434850

IUPAC[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C2C=CC3=C(C2)OCCO3)cs1
InChIInChI=1S/C24H29N3O6S2/c1-24(2,3)23(28)26-18(12-15-4-7-17(8-5-15)27-35(29,30)31)22-25-19(14-34-22)16-6-9-20-21(13-16)33-11-10-32-20/h4-9,14,16,18,27H,10-13H2,1-3H3,(H,26,28)(H,29,30,31)/t16?,18-/m0/s1
InChIKeyOOUJHXYDHHMEPL-DAFXYXGESA-N
MW519.65 g/mol
LogP4.11
Rot. Bonds7

About [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (PubChem CID 130434850) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
PubChem CID130434850
Molecular FormulaC24H29N3O6S2
Molecular Weight519.65 g/mol
Exact Mass519.15
IUPAC Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C2C=CC3=C(C2)OCCO3)cs1
InChIInChI=1S/C24H29N3O6S2/c1-24(2,3)23(28)26-18(12-15-4-7-17(8-5-15)27-35(29,30)31)22-25-19(14-34-22)16-6-9-20-21(13-16)33-11-10-32-20/h4-9,14,16,18,27H,10-13H2,1-3H3,(H,26,28)(H,29,30,31)/t16?,18-/m0/s1
InChIKeyOOUJHXYDHHMEPL-DAFXYXGESA-N
XLogP4.11
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (CID 130434850) is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C2C=CC3=C(C2)OCCO3)cs1.
What is the InChIKey of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The InChIKey is OOUJHXYDHHMEPL-DAFXYXGESA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-24(2,3)23(28)26-18(12-15-4-7-17(8-5-15)27-35(29,30)31)22-25-19(14-34-22)16-6-9-20-21(13-16)33-11-10-32-20/h4-9,14,16,18,27H,10-13H2,1-3H3,(H,26,28)(H,29,30,31)/t16?,18-/m0/s1.
What are the key properties of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid has a molecular weight of 519.65 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 130434850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).