N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide

C21H22N4O6S — CID 45280173

IUPACN-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIInChI=1S/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26)
InChIKeyJHSGRRNCQDDQBC-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.77
Rot. Bonds6

About N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 45280173) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID45280173
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIInChI=1S/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26)
InChIKeyJHSGRRNCQDDQBC-UHFFFAOYSA-N
XLogP1.77
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[4-(2-fluoro-4-methoxyphenyl)triazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66557945
4-[2-[1-(2-Methoxyphenyl)triazol-4-yl]phenyl]sulfonylaniline
CID 129907810
4-(4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 25071014
5-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-1H-1,2,3-triazole
CID 44581948
4-[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 71548581
1-(4-Methanesulfonyl-phenyl)-4-(4-methoxyphenyl)-1H-[1,2,3]triazole
CID 44581928
(2R)-N-hydroxy-2-[[4-[4-(4-phenoxyphenyl)triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide
CID 145966329
N-hydroxy-4-[4-[5-[(4-methoxyphenyl)methyl]pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10480434
N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-(4-methoxyphenyl)pyrazol-1-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620224
N-hydroxy-2-[[4-[4-(4-phenoxyphenyl)triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide
CID 71547435
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]amino]-3-methylbutanamide
CID 89759787
N-hydroxy-4-[4-[5-[(4-methoxyphenyl)methyl]pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
CID 158492854

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide (CID 45280173) is N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide is COc1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1.
What is the InChIKey of N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is JHSGRRNCQDDQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26).
What are the key properties of N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 45280173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).