(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide

C18H25NO4S — CID 11245081

IUPAC(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide
SMILESCC#CCOc1ccc([S@](=O)[C@@H](CCCCCC)C(=O)NO)cc1
InChIInChI=1S/C18H25NO4S/c1-3-5-7-8-9-17(18(20)19-21)24(22)16-12-10-15(11-13-16)23-14-6-4-2/h10-13,17,21H,3,5,7-9,14H2,1-2H3,(H,19,20)/t17-,24-/m0/s1
InChIKeyRBRFAUFMZOIMMS-XDHUDOTRSA-N
MW351.47 g/mol
LogP3.04
Rot. Bonds10

About (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide

(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide (PubChem CID 11245081) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide
PubChem CID11245081
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide
SMILESCC#CCOc1ccc([S@](=O)[C@@H](CCCCCC)C(=O)NO)cc1
InChIInChI=1S/C18H25NO4S/c1-3-5-7-8-9-17(18(20)19-21)24(22)16-12-10-15(11-13-16)23-14-6-4-2/h10-13,17,21H,3,5,7-9,14H2,1-2H3,(H,19,20)/t17-,24-/m0/s1
InChIKeyRBRFAUFMZOIMMS-XDHUDOTRSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide
CID 22633945
(2S)-N-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]octanamide
CID 11483818
N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
CID 10209315
N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide
CID 10165989
2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide
CID 10200222
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981
2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
CID 118157580
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 22644931
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 54144570
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide?
The IUPAC name of (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide (CID 11245081) is (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide.
What is the SMILES notation for (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide?
The canonical SMILES for (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide is CC#CCOc1ccc([S@](=O)[C@@H](CCCCCC)C(=O)NO)cc1.
What is the InChIKey of (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide?
The InChIKey is RBRFAUFMZOIMMS-XDHUDOTRSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-5-7-8-9-17(18(20)19-21)24(22)16-12-10-15(11-13-16)23-14-6-4-2/h10-13,17,21H,3,5,7-9,14H2,1-2H3,(H,19,20)/t17-,24-/m0/s1.
What are the key properties of (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide?
(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide has a molecular weight of 351.47 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide is sourced from PubChem (CID 11245081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).