[4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C23H27N3O6S2 — CID 24857473

IUPAC[4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C23H27N3O6S2/c1-4-17-14-33-23(24-17)19(11-15-5-8-18(9-6-15)26-34(28,29)30)25-22(27)13-16-7-10-20(31-2)21(12-16)32-3/h5-10,12,14,19,26H,4,11,13H2,1-3H3,(H,25,27)(H,28,29,30)/t19-/m0/s1
InChIKeyUMEVMMJAIZFKAX-IBGZPJMESA-N
MW505.62 g/mol
LogP3.58
Rot. Bonds11

About [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24857473) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24857473
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC Name[4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C23H27N3O6S2/c1-4-17-14-33-23(24-17)19(11-15-5-8-18(9-6-15)26-34(28,29)30)25-22(27)13-16-7-10-20(31-2)21(12-16)32-3/h5-10,12,14,19,26H,4,11,13H2,1-3H3,(H,25,27)(H,28,29,30)/t19-/m0/s1
InChIKeyUMEVMMJAIZFKAX-IBGZPJMESA-N
XLogP3.58
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.58
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-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24857473) is [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is UMEVMMJAIZFKAX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-4-17-14-33-23(24-17)19(11-15-5-8-18(9-6-15)26-34(28,29)30)25-22(27)13-16-7-10-20(31-2)21(12-16)32-3/h5-10,12,14,19,26H,4,11,13H2,1-3H3,(H,25,27)(H,28,29,30)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 505.62 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).