(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide

C24H32ClN3O5S2 — CID 20683107

IUPAC(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide
SMILESC[C@@H](SCC1CCN(C)CC1)C(C(=O)NO)N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H32ClN3O5S2/c1-17(34-16-18-12-14-27(2)15-13-18)23(24(29)26-30)28(3)35(31,32)22-10-8-21(9-11-22)33-20-6-4-19(25)5-7-20/h4-11,17-18,23,30H,12-16H2,1-3H3,(H,26,29)/t17-,23?/m1/s1
InChIKeyVSMKKRZZEUPPQJ-LIXIDFRTSA-N
MW542.12 g/mol
LogP4.09
Rot. Bonds10

About (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide

(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide (PubChem CID 20683107) has the molecular formula C24H32ClN3O5S2 and a molecular weight of 542.12 g/mol. Its IUPAC name is (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide.

Molecular Properties

Compound Name(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide
PubChem CID20683107
Molecular FormulaC24H32ClN3O5S2
Molecular Weight542.12 g/mol
Exact Mass541.15
IUPAC Name(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide
SMILESC[C@@H](SCC1CCN(C)CC1)C(C(=O)NO)N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H32ClN3O5S2/c1-17(34-16-18-12-14-27(2)15-13-18)23(24(29)26-30)28(3)35(31,32)22-10-8-21(9-11-22)33-20-6-4-19(25)5-7-20/h4-11,17-18,23,30H,12-16H2,1-3H3,(H,26,29)/t17-,23?/m1/s1
InChIKeyVSMKKRZZEUPPQJ-LIXIDFRTSA-N
XLogP4.09
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.12
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
(2R)-N-hydroxy-2-[[4-(4-imidazol-1-ylphenoxy)phenyl]sulfonyl-methylamino]-3-methylbutanamide
CID 20683083
(2R)-2-cyclohexyl-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]acetamide
CID 20683090
4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide
CID 10119104
2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
2-[(4-buta-2,3-dienoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylbutanamide
CID 10132821
1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 22121978
4-chloro-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 119645347
(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide
CID 87594138
(2S)-2-(4-chlorophenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 27233651
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 134046952

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide?
The IUPAC name of (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide (CID 20683107) is (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide.
What is the SMILES notation for (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide?
The canonical SMILES for (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide is C[C@@H](SCC1CCN(C)CC1)C(C(=O)NO)N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide?
The InChIKey is VSMKKRZZEUPPQJ-LIXIDFRTSA-N. The full InChI is InChI=1S/C24H32ClN3O5S2/c1-17(34-16-18-12-14-27(2)15-13-18)23(24(29)26-30)28(3)35(31,32)22-10-8-21(9-11-22)33-20-6-4-19(25)5-7-20/h4-11,17-18,23,30H,12-16H2,1-3H3,(H,26,29)/t17-,23?/m1/s1.
What are the key properties of (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide?
(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide has a molecular weight of 542.12 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide is sourced from PubChem (CID 20683107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).