2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide

C22H27N3O5S2 — CID 87612013

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide
SMILESCC#CCOc1ccc(S(=O)(=O)CNC(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-4-5-13-30-18-8-10-19(11-9-18)32(28,29)16-24-20(21(26)25-27)22(2,3)31-15-17-7-6-12-23-14-17/h6-12,14,20,24,27H,13,15-16H2,1-3H3,(H,25,26)
InChIKeyATCGIHMBMVZTKH-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.39
Rot. Bonds11

About 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide

2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide (PubChem CID 87612013) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide
PubChem CID87612013
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide
SMILESCC#CCOc1ccc(S(=O)(=O)CNC(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-4-5-13-30-18-8-10-19(11-9-18)32(28,29)16-24-20(21(26)25-27)22(2,3)31-15-17-7-6-12-23-14-17/h6-12,14,20,24,27H,13,15-16H2,1-3H3,(H,25,26)
InChIKeyATCGIHMBMVZTKH-UHFFFAOYSA-N
XLogP2.39
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methylbutanamide
CID 87612234
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 87599359
2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-hydroxy-3-methylbutanamide
CID 10222386
(2R)-2-[(4-ethoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22856296
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
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4,4-dimethylpentanamide
CID 10526209
N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
CID 10118309
N-[(4-but-2-ynoxyphenyl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 42429960
(2S)-N-hydroxy-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-2-[(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
CID 15462317

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide (CID 87612013) is 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide is CC#CCOc1ccc(S(=O)(=O)CNC(C(=O)NO)C(C)(C)SCc2cccnc2)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide?
The InChIKey is ATCGIHMBMVZTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-4-5-13-30-18-8-10-19(11-9-18)32(28,29)16-24-20(21(26)25-27)22(2,3)31-15-17-7-6-12-23-14-17/h6-12,14,20,24,27H,13,15-16H2,1-3H3,(H,25,26).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide?
2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide has a molecular weight of 477.61 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-N-hydroxy-3-methyl-3-(pyridin-3-ylmethylsulfanyl)butanamide is sourced from PubChem (CID 87612013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).