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

C12H18N4O4S3 — CID 143076521

IUPACN-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide
SMILESCCOc1nsnc1Nc1csc(S(=O)(=O)NC(C)(C)C)c1O
InChIInChI=1S/C12H18N4O4S3/c1-5-20-10-9(14-22-15-10)13-7-6-21-11(8(7)17)23(18,19)16-12(2,3)4/h6,16-17H,5H2,1-4H3,(H,13,14)
InChIKeyIXBGTUGPTHIRFR-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.52
Rot. Bonds6

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

N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 143076521) has the molecular formula C12H18N4O4S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide
PubChem CID143076521
Molecular FormulaC12H18N4O4S3
Molecular Weight378.50 g/mol
Exact Mass378.05
IUPAC NameN-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide
SMILESCCOc1nsnc1Nc1csc(S(=O)(=O)NC(C)(C)C)c1O
InChIInChI=1S/C12H18N4O4S3/c1-5-20-10-9(14-22-15-10)13-7-6-21-11(8(7)17)23(18,19)16-12(2,3)4/h6,16-17H,5H2,1-4H3,(H,13,14)
InChIKeyIXBGTUGPTHIRFR-UHFFFAOYSA-N
XLogP2.52
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide (CID 143076521) is N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide is CCOc1nsnc1Nc1csc(S(=O)(=O)NC(C)(C)C)c1O.
What is the InChIKey of N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide?
The InChIKey is IXBGTUGPTHIRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S3/c1-5-20-10-9(14-22-15-10)13-7-6-21-11(8(7)17)23(18,19)16-12(2,3)4/h6,16-17H,5H2,1-4H3,(H,13,14).
What are the key properties of N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide?
N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 378.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(4-ethoxy-1,2,5-thiadiazol-3-yl)amino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 143076521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).