4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

C33H47N5O6S — CID 22485248

IUPAC4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2)CC1
InChIInChI=1S/C33H47N5O6S/c1-25-5-4-6-30(26(25)2)37-19-21-38(22-20-37)31(39)27-11-15-36(16-12-27)28-7-9-29(10-8-28)45(42,43)33(32(40)34-41)13-17-35(18-14-33)23-24-44-3/h4-10,27,41H,11-24H2,1-3H3,(H,34,40)
InChIKeyTWUHFGMOEBVGGW-UHFFFAOYSA-N
MW641.84 g/mol
LogP2.63
Rot. Bonds9

About 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 22485248) has the molecular formula C33H47N5O6S and a molecular weight of 641.84 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID22485248
Molecular FormulaC33H47N5O6S
Molecular Weight641.84 g/mol
Exact Mass641.32
IUPAC Name4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2)CC1
InChIInChI=1S/C33H47N5O6S/c1-25-5-4-6-30(26(25)2)37-19-21-38(22-20-37)31(39)27-11-15-36(16-12-27)28-7-9-29(10-8-28)45(42,43)33(32(40)34-41)13-17-35(18-14-33)23-24-44-3/h4-10,27,41H,11-24H2,1-3H3,(H,34,40)
InChIKeyTWUHFGMOEBVGGW-UHFFFAOYSA-N
XLogP2.63
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.84
LogP ≤ 52.63
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-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 22485248) is 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is TWUHFGMOEBVGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O6S/c1-25-5-4-6-30(26(25)2)37-19-21-38(22-20-37)31(39)27-11-15-36(16-12-27)28-7-9-29(10-8-28)45(42,43)33(32(40)34-41)13-17-35(18-14-33)23-24-44-3/h4-10,27,41H,11-24H2,1-3H3,(H,34,40).
What are the key properties of 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?
4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 641.84 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 22485248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).