2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide

C22H27N3O6S — CID 22644841

IUPAC2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)c2ccc(OCCCN)cc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-3-4-15-30-19-10-12-20(13-11-19)32(28,29)25(2)21(22(26)24-27)17-6-8-18(9-7-17)31-16-5-14-23/h6-13,21,27H,5,14-16,23H2,1-2H3,(H,24,26)
InChIKeyYZCXKGXHCKWXQO-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.68
Rot. Bonds11

About 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide

2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide (PubChem CID 22644841) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide
PubChem CID22644841
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)c2ccc(OCCCN)cc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-3-4-15-30-19-10-12-20(13-11-19)32(28,29)25(2)21(22(26)24-27)17-6-8-18(9-7-17)31-16-5-14-23/h6-13,21,27H,5,14-16,23H2,1-2H3,(H,24,26)
InChIKeyYZCXKGXHCKWXQO-UHFFFAOYSA-N
XLogP1.68
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)sulfonyl-methylamino]-N-hydroxy-2-[4-[2-(methylamino)ethoxy]phenyl]acetamide
CID 22644781
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-2-(4-pyrrolidin-1-yloxyphenyl)acetamide
CID 57059644
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-hydroxy-3-methylbutanamide
CID 10222386
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22644798
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
CID 22644706
2-[(4-buta-2,3-dienoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylbutanamide
CID 10132821
diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
CID 57206438
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide?
The IUPAC name of 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide (CID 22644841) is 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide is CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)c2ccc(OCCCN)cc2)cc1.
What is the InChIKey of 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide?
The InChIKey is YZCXKGXHCKWXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-3-4-15-30-19-10-12-20(13-11-19)32(28,29)25(2)21(22(26)24-27)17-6-8-18(9-7-17)31-16-5-14-23/h6-13,21,27H,5,14-16,23H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide?
2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide has a molecular weight of 461.54 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide is sourced from PubChem (CID 22644841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).