[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C17H23N3O4S2 — CID 45107469

IUPAC[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C17H23N3O4S2/c1-11-10-25-15(18-11)14(19-16(21)17(2,3)4)9-12-5-7-13(8-6-12)20-26(22,23)24/h5-8,10,14,20H,9H2,1-4H3,(H,19,21)(H,22,23,24)/t14-/m0/s1
InChIKeyQDLLTACANIARFO-AWEZNQCLSA-N
MW397.52 g/mol
LogP3.11
Rot. Bonds6

About [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 45107469) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID45107469
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C17H23N3O4S2/c1-11-10-25-15(18-11)14(19-16(21)17(2,3)4)9-12-5-7-13(8-6-12)20-26(22,23)24/h5-8,10,14,20H,9H2,1-4H3,(H,19,21)(H,22,23,24)/t14-/m0/s1
InChIKeyQDLLTACANIARFO-AWEZNQCLSA-N
XLogP3.11
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 45107469) is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)n1.
What is the InChIKey of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is QDLLTACANIARFO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-11-10-25-15(18-11)14(19-16(21)17(2,3)4)9-12-5-7-13(8-6-12)20-26(22,23)24/h5-8,10,14,20H,9H2,1-4H3,(H,19,21)(H,22,23,24)/t14-/m0/s1.
What are the key properties of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 397.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 45107469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).