3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide

C23H28N2O5S2 — CID 87612234

IUPAC3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
SMILESCC#CCOc1ccc(S(=O)(=O)CNC(C(=O)NO)C(C)(C)SCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O5S2/c1-4-5-15-30-19-11-13-20(14-12-19)32(28,29)17-24-21(22(26)25-27)23(2,3)31-16-18-9-7-6-8-10-18/h6-14,21,24,27H,15-17H2,1-3H3,(H,25,26)
InChIKeyNRQDEOZVRMFAJB-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.00
Rot. Bonds11

About 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide

3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 87612234) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
PubChem CID87612234
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Name3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
SMILESCC#CCOc1ccc(S(=O)(=O)CNC(C(=O)NO)C(C)(C)SCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O5S2/c1-4-5-15-30-19-11-13-20(14-12-19)32(28,29)17-24-21(22(26)25-27)23(2,3)31-16-18-9-7-6-8-10-18/h6-14,21,24,27H,15-17H2,1-3H3,(H,25,26)
InChIKeyNRQDEOZVRMFAJB-UHFFFAOYSA-N
XLogP3.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide
CID 87612013
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 87599359
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
CID 45378252
tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
CID 56985616
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
CID 10118309
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
CID 11438364
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide (CID 87612234) is 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide is CC#CCOc1ccc(S(=O)(=O)CNC(C(=O)NO)C(C)(C)SCc2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is NRQDEOZVRMFAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-4-5-15-30-19-11-13-20(14-12-19)32(28,29)17-24-21(22(26)25-27)23(2,3)31-16-18-9-7-6-8-10-18/h6-14,21,24,27H,15-17H2,1-3H3,(H,25,26).
What are the key properties of 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide?
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 476.62 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 87612234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).