4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C21H26N2O7S — CID 10253230

IUPAC4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESNCc1ccc(OCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C21H26N2O7S/c22-15-16-1-3-17(4-2-16)29-13-14-30-18-5-7-19(8-6-18)31(26,27)21(20(24)23-25)9-11-28-12-10-21/h1-8,25H,9-15,22H2,(H,23,24)
InChIKeyOLXKSHCHKNFHRN-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.43
Rot. Bonds9

About 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 10253230) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID10253230
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESNCc1ccc(OCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C21H26N2O7S/c22-15-16-1-3-17(4-2-16)29-13-14-30-18-5-7-19(8-6-18)31(26,27)21(20(24)23-25)9-11-28-12-10-21/h1-8,25H,9-15,22H2,(H,23,24)
InChIKeyOLXKSHCHKNFHRN-UHFFFAOYSA-N
XLogP1.43
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.43
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 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 10253230) is 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is NCc1ccc(OCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is OLXKSHCHKNFHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c22-15-16-1-3-17(4-2-16)29-13-14-30-18-5-7-19(8-6-18)31(26,27)21(20(24)23-25)9-11-28-12-10-21/h1-8,25H,9-15,22H2,(H,23,24).
What are the key properties of 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 10253230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).