N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C13H20N4O5S3 — CID 59675810

IUPACN-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
SMILESCCOC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C(C)(C)C)c1O
InChIInChI=1S/C13H20N4O5S3/c1-6-22-11-10(15-24(19)16-11)14-8-7-23-12(9(8)18)25(20,21)17(5)13(2,3)4/h7,18H,6H2,1-5H3,(H,14,15)
InChIKeyJCUAIRIZLQBDMQ-UHFFFAOYSA-N
MW408.53 g/mol
LogP1.71
Rot. Bonds4

About N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 59675810) has the molecular formula C13H20N4O5S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
PubChem CID59675810
Molecular FormulaC13H20N4O5S3
Molecular Weight408.53 g/mol
Exact Mass408.06
IUPAC NameN-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
SMILESCCOC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C(C)(C)C)c1O
InChIInChI=1S/C13H20N4O5S3/c1-6-22-11-10(15-24(19)16-11)14-8-7-23-12(9(8)18)25(20,21)17(5)13(2,3)4/h7,18H,6H2,1-5H3,(H,14,15)
InChIKeyJCUAIRIZLQBDMQ-UHFFFAOYSA-N
XLogP1.71
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 59675810) is N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is CCOC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C(C)(C)C)c1O.
What is the InChIKey of N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
The InChIKey is JCUAIRIZLQBDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S3/c1-6-22-11-10(15-24(19)16-11)14-8-7-23-12(9(8)18)25(20,21)17(5)13(2,3)4/h7,18H,6H2,1-5H3,(H,14,15).
What are the key properties of N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 408.53 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(4-ethoxy-1-oxo-1,2,5-thiadiazol-3-yl)amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59675810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).