[4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C21H21N3O6S2 — CID 56944464

IUPAC[4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H21N3O6S2/c1-2-15-11-31-21(22-15)17(9-13-3-6-16(7-4-13)24-32(26,27)28)23-20(25)14-5-8-18-19(10-14)30-12-29-18/h3-8,10-11,17,24H,2,9,12H2,1H3,(H,23,25)(H,26,27,28)/t17-/m0/s1
InChIKeyZTQSPAZWIDVFAB-KRWDZBQOSA-N
MW475.55 g/mol
LogP3.36
Rot. Bonds8

About [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 56944464) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID56944464
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name[4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H21N3O6S2/c1-2-15-11-31-21(22-15)17(9-13-3-6-16(7-4-13)24-32(26,27)28)23-20(25)14-5-8-18-19(10-14)30-12-29-18/h3-8,10-11,17,24H,2,9,12H2,1H3,(H,23,25)(H,26,27,28)/t17-/m0/s1
InChIKeyZTQSPAZWIDVFAB-KRWDZBQOSA-N
XLogP3.36
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.36
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-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 56944464) is [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is ZTQSPAZWIDVFAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-2-15-11-31-21(22-15)17(9-13-3-6-16(7-4-13)24-32(26,27)28)23-20(25)14-5-8-18-19(10-14)30-12-29-18/h3-8,10-11,17,24H,2,9,12H2,1H3,(H,23,25)(H,26,27,28)/t17-/m0/s1.
What are the key properties of [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 475.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 56944464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).