N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

C24H27F3N2O8S — CID 20620702

IUPACN-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIInChI=1S/C24H27F3N2O8S/c1-16-15-18(37-24(25,26)27)6-9-20(16)28-21(30)3-2-12-36-17-4-7-19(8-5-17)38(33,34)23(22(31)29-32)10-13-35-14-11-23/h4-9,15,32H,2-3,10-14H2,1H3,(H,28,30)(H,29,31)
InChIKeyKRLRNGGJWPBVDH-UHFFFAOYSA-N
MW560.55 g/mol
LogP3.52
Rot. Bonds10

About N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 20620702) has the molecular formula C24H27F3N2O8S and a molecular weight of 560.55 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID20620702
Molecular FormulaC24H27F3N2O8S
Molecular Weight560.55 g/mol
Exact Mass560.14
IUPAC NameN-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1NC(=O)CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIInChI=1S/C24H27F3N2O8S/c1-16-15-18(37-24(25,26)27)6-9-20(16)28-21(30)3-2-12-36-17-4-7-19(8-5-17)38(33,34)23(22(31)29-32)10-13-35-14-11-23/h4-9,15,32H,2-3,10-14H2,1H3,(H,28,30)(H,29,31)
InChIKeyKRLRNGGJWPBVDH-UHFFFAOYSA-N
XLogP3.52
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (CID 20620702) is N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is Cc1cc(OC(F)(F)F)ccc1NC(=O)CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1.
What is the InChIKey of N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is KRLRNGGJWPBVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O8S/c1-16-15-18(37-24(25,26)27)6-9-20(16)28-21(30)3-2-12-36-17-4-7-19(8-5-17)38(33,34)23(22(31)29-32)10-13-35-14-11-23/h4-9,15,32H,2-3,10-14H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 560.55 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-[2-methyl-4-(trifluoromethoxy)anilino]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 20620702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).