4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide

C19H20N6O4S2 — CID 155294155

IUPAC4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide
SMILESC#CCOCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3sccc3C)n2)cc1
InChIInChI=1S/C19H20N6O4S2/c1-3-10-29-11-9-21-31(27,28)15-6-4-14(5-7-15)22-19-23-18(20)25(24-19)17(26)16-13(2)8-12-30-16/h1,4-8,12,21H,9-11H2,2H3,(H3,20,22,23,24)
InChIKeyYVWGBMMBOHQRCM-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.59
Rot. Bonds9

About 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide

4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide (PubChem CID 155294155) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide
PubChem CID155294155
Molecular FormulaC19H20N6O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide
SMILESC#CCOCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3sccc3C)n2)cc1
InChIInChI=1S/C19H20N6O4S2/c1-3-10-29-11-9-21-31(27,28)15-6-4-14(5-7-15)22-19-23-18(20)25(24-19)17(26)16-13(2)8-12-30-16/h1,4-8,12,21H,9-11H2,2H3,(H3,20,22,23,24)
InChIKeyYVWGBMMBOHQRCM-UHFFFAOYSA-N
XLogP1.59
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Methylthienyl-carbonyl-JNJ-7706621
CID 5330804
4-[[5-Amino-1-(2-thienylcarbonyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330803
4-(5-amino-1-(2,4-dimethylthiophene-5-carbonyl)-1H-1,2,4-triazol-3-ylamino)benzenesulfonamide
CID 5330805
4-[[5-Amino-1-[(3-fluoro-2-thienyl)carbonyl]-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330806
4-((5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)-N-(2-(prop-2-yn-1-yloxy)ethyl)benzenesulfonamide
CID 155294156
4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide
CID 10112013
4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 10112014
4-[[5-amino-1-(5-ethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 10115707
N-[4-[[5-amino-1-(3,5-dimethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide
CID 10136030
N-[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbonyl]thiophen-3-yl]acetamide
CID 10136979
4-[[5-Amino-1-(5-ethylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 10157342
[5-Amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 10159928

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide (CID 155294155) is 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide is C#CCOCCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3sccc3C)n2)cc1.
What is the InChIKey of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
The InChIKey is YVWGBMMBOHQRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c1-3-10-29-11-9-21-31(27,28)15-6-4-14(5-7-15)22-19-23-18(20)25(24-19)17(26)16-13(2)8-12-30-16/h1,4-8,12,21H,9-11H2,2H3,(H3,20,22,23,24).
What are the key properties of 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide?
4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide has a molecular weight of 460.54 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-(3-methylthiophene-2-carbonyl)-1,2,4-triazol-3-yl]amino]-N-(2-prop-2-ynoxyethyl)benzenesulfonamide is sourced from PubChem (CID 155294155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).