(2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide

C22H34ClN3O6S — CID 57289933

IUPAC(2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)C[C@H](CC(C)C)[C@H](C(=O)NO)C(=O)N1CCCCC1
InChIInChI=1S/C22H34ClN3O6S/c1-15(2)12-16(20(21(27)24-29)22(28)26-10-6-5-7-11-26)14-25(3)33(30,31)19-13-17(23)8-9-18(19)32-4/h8-9,13,15-16,20,29H,5-7,10-12,14H2,1-4H3,(H,24,27)/t16-,20+/m0/s1
InChIKeyZVRZAZUYUYJNTL-OXJNMPFZSA-N
MW504.05 g/mol
LogP2.77
Rot. Bonds10

About (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide

(2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide (PubChem CID 57289933) has the molecular formula C22H34ClN3O6S and a molecular weight of 504.05 g/mol. Its IUPAC name is (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide
PubChem CID57289933
Molecular FormulaC22H34ClN3O6S
Molecular Weight504.05 g/mol
Exact Mass503.19
IUPAC Name(2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)C[C@H](CC(C)C)[C@H](C(=O)NO)C(=O)N1CCCCC1
InChIInChI=1S/C22H34ClN3O6S/c1-15(2)12-16(20(21(27)24-29)22(28)26-10-6-5-7-11-26)14-25(3)33(30,31)19-13-17(23)8-9-18(19)32-4/h8-9,13,15-16,20,29H,5-7,10-12,14H2,1-4H3,(H,24,27)/t16-,20+/m0/s1
InChIKeyZVRZAZUYUYJNTL-OXJNMPFZSA-N
XLogP2.77
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78820444
N-[2-(azepan-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 1259921
2,5-dimethoxy-N-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1259918
5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776001
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(2,4-dichlorophenyl)acetamide
CID 45373349
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 120705100
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 45373346
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 45373445

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide?
The IUPAC name of (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide (CID 57289933) is (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide.
What is the SMILES notation for (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide?
The canonical SMILES for (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide is COc1ccc(Cl)cc1S(=O)(=O)N(C)C[C@H](CC(C)C)[C@H](C(=O)NO)C(=O)N1CCCCC1.
What is the InChIKey of (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide?
The InChIKey is ZVRZAZUYUYJNTL-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H34ClN3O6S/c1-15(2)12-16(20(21(27)24-29)22(28)26-10-6-5-7-11-26)14-25(3)33(30,31)19-13-17(23)8-9-18(19)32-4/h8-9,13,15-16,20,29H,5-7,10-12,14H2,1-4H3,(H,24,27)/t16-,20+/m0/s1.
What are the key properties of (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide?
(2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide has a molecular weight of 504.05 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]-N-hydroxy-5-methyl-2-(piperidine-1-carbonyl)hexanamide is sourced from PubChem (CID 57289933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).