4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C26H41N5O6S — CID 46890762

IUPAC4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCN(C)CCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIInChI=1S/C26H41N5O6S/c1-28(2)13-14-29-15-17-31(18-16-29)24(32)21-7-11-30(12-8-21)22-3-5-23(6-4-22)38(35,36)26(25(33)27-34)9-19-37-20-10-26/h3-6,21,34H,7-20H2,1-2H3,(H,27,33)
InChIKeyNJSDEGWKISRFRU-UHFFFAOYSA-N
MW551.71 g/mol
LogP0.44
Rot. Bonds8

About 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 46890762) has the molecular formula C26H41N5O6S and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID46890762
Molecular FormulaC26H41N5O6S
Molecular Weight551.71 g/mol
Exact Mass551.28
IUPAC Name4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCN(C)CCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIInChI=1S/C26H41N5O6S/c1-28(2)13-14-29-15-17-31(18-16-29)24(32)21-7-11-30(12-8-21)22-3-5-23(6-4-22)38(35,36)26(25(33)27-34)9-19-37-20-10-26/h3-6,21,34H,7-20H2,1-2H3,(H,27,33)
InChIKeyNJSDEGWKISRFRU-UHFFFAOYSA-N
XLogP0.44
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 46890762) is 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CN(C)CCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is NJSDEGWKISRFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O6S/c1-28(2)13-14-29-15-17-31(18-16-29)24(32)21-7-11-30(12-8-21)22-3-5-23(6-4-22)38(35,36)26(25(33)27-34)9-19-37-20-10-26/h3-6,21,34H,7-20H2,1-2H3,(H,27,33).
What are the key properties of 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 551.71 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 46890762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).