(2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide

C17H25Cl2N3O5S — CID 155884495

IUPAC(2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCCC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO
InChIInChI=1S/C17H25Cl2N3O5S/c1-4-6-14(16(23)21-25)20-17(24)15(10(3)5-2)22-28(26,27)13-8-11(18)7-12(19)9-13/h7-10,14-15,22,25H,4-6H2,1-3H3,(H,20,24)(H,21,23)/t10-,14-,15-/m0/s1
InChIKeyVNYSFABAYGTWDO-LKTVYLICSA-N
MW454.38 g/mol
LogP2.48
Rot. Bonds10

About (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 155884495) has the molecular formula C17H25Cl2N3O5S and a molecular weight of 454.38 g/mol. Its IUPAC name is (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide
PubChem CID155884495
Molecular FormulaC17H25Cl2N3O5S
Molecular Weight454.38 g/mol
Exact Mass453.09
IUPAC Name(2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCCC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO
InChIInChI=1S/C17H25Cl2N3O5S/c1-4-6-14(16(23)21-25)20-17(24)15(10(3)5-2)22-28(26,27)13-8-11(18)7-12(19)9-13/h7-10,14-15,22,25H,4-6H2,1-3H3,(H,20,24)(H,21,23)/t10-,14-,15-/m0/s1
InChIKeyVNYSFABAYGTWDO-LKTVYLICSA-N
XLogP2.48
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
CID 155884494
(2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10602511
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
CID 11111892
4-chloro-N-(3-methylbutyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444081
(S)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-4-methyl-pentanoic acid
CID 44370875
(R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-4-methyl-pentanoic acid
CID 44371047
2-(4-Chloro-benzenesulfonylamino)-N-(1-formyl-3-methyl-butyl)-3-methyl-butyramide
CID 44381745
4-chloro-N-(5-methylhexyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444083
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 90656578
(2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide
CID 162648600
Bes(3,5-diCl)-Ile-Leu-NHOH
CID 162656342
BoNT/A LC inhibitor 33
CID 162663522

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide (CID 155884495) is (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide is CCC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO.
What is the InChIKey of (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The InChIKey is VNYSFABAYGTWDO-LKTVYLICSA-N. The full InChI is InChI=1S/C17H25Cl2N3O5S/c1-4-6-14(16(23)21-25)20-17(24)15(10(3)5-2)22-28(26,27)13-8-11(18)7-12(19)9-13/h7-10,14-15,22,25H,4-6H2,1-3H3,(H,20,24)(H,21,23)/t10-,14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 454.38 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 155884495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).