3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

C21H21FN4O4S2 — CID 137382393

IUPAC3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCCCC(c1cccc(N)c1C)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C21H21FN4O4S2/c1-3-5-16(13-6-4-7-15(23)12(13)2)26-17-10-14(22)19(11-18(17)30-21(26)27)32(28,29)25-20-24-8-9-31-20/h4,6-11,16H,3,5,23H2,1-2H3,(H,24,25)
InChIKeyCDPAHSPCEWELBX-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.27
Rot. Bonds7

About 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 137382393) has the molecular formula C21H21FN4O4S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID137382393
Molecular FormulaC21H21FN4O4S2
Molecular Weight476.56 g/mol
Exact Mass476.10
IUPAC Name3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCCCC(c1cccc(N)c1C)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C21H21FN4O4S2/c1-3-5-16(13-6-4-7-15(23)12(13)2)26-17-10-14(22)19(11-18(17)30-21(26)27)32(28,29)25-20-24-8-9-31-20/h4,6-11,16H,3,5,23H2,1-2H3,(H,24,25)
InChIKeyCDPAHSPCEWELBX-UHFFFAOYSA-N
XLogP4.27
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
CID 123762288
5-fluoro-3-(5-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
CID 137369749
3-[(1R)-1-[3-(aminomethyl)-2-methylphenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 74222923
5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
CID 137370003
3-[(1R)-1-(2-bromo-3-methylphenyl)ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 74221612
5-(ethylaminomethyl)-2-methyl-N-(1,3-thiazol-2-yl)furan-3-sulfonamide
CID 106031731
5-chloro-2-fluoro-4-[1-(2-fluorophenyl)propylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585308
5-ethyl-2-fluoro-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 123341644
2-fluoro-5-(propylaminomethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031681
4-bromo-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25138353
5-chloro-2-fluoro-4-[[(1R)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585183
3-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25044262

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (CID 137382393) is 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is CCCC(c1cccc(N)c1C)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21.
What is the InChIKey of 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is CDPAHSPCEWELBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S2/c1-3-5-16(13-6-4-7-15(23)12(13)2)26-17-10-14(22)19(11-18(17)30-21(26)27)32(28,29)25-20-24-8-9-31-20/h4,6-11,16H,3,5,23H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 476.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 137382393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).