(2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide

C15H18N2O5S — CID 173304278

IUPAC(2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide
SMILESCCCC#Cc1ccc(S(=O)(=O)N(C)[C@@H](C=O)C(=O)NO)cc1
InChIInChI=1S/C15H18N2O5S/c1-3-4-5-6-12-7-9-13(10-8-12)23(21,22)17(2)14(11-18)15(19)16-20/h7-11,14,20H,3-4H2,1-2H3,(H,16,19)/t14-/m0/s1
InChIKeyUBVKWWCASNXFTO-AWEZNQCLSA-N
MW338.39 g/mol
LogP0.53
Rot. Bonds6

About (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide

(2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide (PubChem CID 173304278) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide
PubChem CID173304278
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide
SMILESCCCC#Cc1ccc(S(=O)(=O)N(C)[C@@H](C=O)C(=O)NO)cc1
InChIInChI=1S/C15H18N2O5S/c1-3-4-5-6-12-7-9-13(10-8-12)23(21,22)17(2)14(11-18)15(19)16-20/h7-11,14,20H,3-4H2,1-2H3,(H,16,19)/t14-/m0/s1
InChIKeyUBVKWWCASNXFTO-AWEZNQCLSA-N
XLogP0.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-hydroxy-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-oxopropanamide
CID 173304207
N-butyl-N-ethyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822914
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62335906
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449994
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993
(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588453
2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 60824309
N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61447827
(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588339
2-[(4-buta-2,3-dienoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylbutanamide
CID 10132821
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide?
The IUPAC name of (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide (CID 173304278) is (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide.
What is the SMILES notation for (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide?
The canonical SMILES for (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide is CCCC#Cc1ccc(S(=O)(=O)N(C)[C@@H](C=O)C(=O)NO)cc1.
What is the InChIKey of (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide?
The InChIKey is UBVKWWCASNXFTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-3-4-5-6-12-7-9-13(10-8-12)23(21,22)17(2)14(11-18)15(19)16-20/h7-11,14,20H,3-4H2,1-2H3,(H,16,19)/t14-/m0/s1.
What are the key properties of (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide?
(2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide has a molecular weight of 338.39 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-2-[methyl-(4-pent-1-ynylphenyl)sulfonylamino]-3-oxopropanamide is sourced from PubChem (CID 173304278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).