N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide

C25H27N3O3S2 — CID 126508527

IUPACN-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCCCCC#Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1
InChIInChI=1S/C25H27N3O3S2/c1-3-4-5-6-7-8-10-20-13-15-23(16-14-20)33(30,31)28-22-12-9-11-21(17-22)24-18-32-25(27-24)26-19(2)29/h9,11-18,28H,3-7H2,1-2H3,(H,26,27,29)
InChIKeyIDTTUXGWHQNFGI-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.89
Rot. Bonds9

About N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide

N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 126508527) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID126508527
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC NameN-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCCCCC#Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1
InChIInChI=1S/C25H27N3O3S2/c1-3-4-5-6-7-8-10-20-13-15-23(16-14-20)33(30,31)28-22-12-9-11-21(17-22)24-18-32-25(27-24)26-19(2)29/h9,11-18,28H,3-7H2,1-2H3,(H,26,27,29)
InChIKeyIDTTUXGWHQNFGI-UHFFFAOYSA-N
XLogP5.89
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 897841
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 748055
N-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 892402
4-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 973022
2-methyl-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide
CID 1236908
4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide
CID 2837334
4-Methyl-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 4233969
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 10344711
N-{4-[2-(4-{[amino(imino)methyl]amino}phenyl)ethyl]-5-[3-(methylsulfonyl)benzyl]-1,3-thiazol-2-yl}acetamide
CID 21914821
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[2-(4-methylsulfonylphenyl)ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21914896
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 21915002
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(4-methylsulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 21915149

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide (CID 126508527) is N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide is CCCCCCC#Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1.
What is the InChIKey of N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is IDTTUXGWHQNFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-3-4-5-6-7-8-10-20-13-15-23(16-14-20)33(30,31)28-22-12-9-11-21(17-22)24-18-32-25(27-24)26-19(2)29/h9,11-18,28H,3-7H2,1-2H3,(H,26,27,29).
What are the key properties of N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 481.64 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-oct-1-ynylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126508527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).