(2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide

C23H30ClN3O5S — CID 162648600

IUPAC(2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCCC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)CC)C(=O)NO
InChIInChI=1S/C23H30ClN3O5S/c1-4-6-20(22(28)26-30)25-23(29)21(15(3)5-2)27-33(31,32)19-13-9-17(10-14-19)16-7-11-18(24)12-8-16/h7-15,20-21,27,30H,4-6H2,1-3H3,(H,25,29)(H,26,28)/t15-,20-,21-/m0/s1
InChIKeyXECHJPMZNSBBBZ-JHVJFLLYSA-N
MW496.03 g/mol
LogP3.49
Rot. Bonds11

About (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 162648600) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide
PubChem CID162648600
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name(2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide
SMILESCCC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)CC)C(=O)NO
InChIInChI=1S/C23H30ClN3O5S/c1-4-6-20(22(28)26-30)25-23(29)21(15(3)5-2)27-33(31,32)19-13-9-17(10-14-19)16-7-11-18(24)12-8-16/h7-15,20-21,27,30H,4-6H2,1-3H3,(H,25,29)(H,26,28)/t15-,20-,21-/m0/s1
InChIKeyXECHJPMZNSBBBZ-JHVJFLLYSA-N
XLogP3.49
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide (CID 162648600) is (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide is CCC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)CC)C(=O)NO.
What is the InChIKey of (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
The InChIKey is XECHJPMZNSBBBZ-JHVJFLLYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-4-6-20(22(28)26-30)25-23(29)21(15(3)5-2)27-33(31,32)19-13-9-17(10-14-19)16-7-11-18(24)12-8-16/h7-15,20-21,27,30H,4-6H2,1-3H3,(H,25,29)(H,26,28)/t15-,20-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 496.03 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-N-[(2S)-1-(hydroxyamino)-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 162648600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).