4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C24H31N3O7S — CID 20620860

IUPAC4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C24H31N3O7S/c1-27(2)19-7-5-18(6-8-19)25-22(28)4-3-15-34-20-9-11-21(12-10-20)35(31,32)24(23(29)26-30)13-16-33-17-14-24/h5-12,30H,3-4,13-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyWWVWMBFCEZHXFR-UHFFFAOYSA-N
MW505.59 g/mol
LogP2.38
Rot. Bonds10

About 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620860) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620860
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Name4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C24H31N3O7S/c1-27(2)19-7-5-18(6-8-19)25-22(28)4-3-15-34-20-9-11-21(12-10-20)35(31,32)24(23(29)26-30)13-16-33-17-14-24/h5-12,30H,3-4,13-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyWWVWMBFCEZHXFR-UHFFFAOYSA-N
XLogP2.38
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620860) is 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CN(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is WWVWMBFCEZHXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-27(2)19-7-5-18(6-8-19)25-22(28)4-3-15-34-20-9-11-21(12-10-20)35(31,32)24(23(29)26-30)13-16-33-17-14-24/h5-12,30H,3-4,13-17H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(dimethylamino)anilino]-4-oxobutoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).