2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide

C23H29N3O5S — CID 21310751

IUPAC2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide
SMILESCCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O5S/c1-5-25(6-2)16-7-8-17-26(22-18(3)10-9-11-21(22)23(27)24-28)32(29,30)20-14-12-19(31-4)13-15-20/h9-15,28H,5-6,16-17H2,1-4H3,(H,24,27)
InChIKeyIPNPHTJFPPPVQA-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.66
Rot. Bonds9

About 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide

2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide (PubChem CID 21310751) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide.

Molecular Properties

Compound Name2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide
PubChem CID21310751
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide
SMILESCCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O5S/c1-5-25(6-2)16-7-8-17-26(22-18(3)10-9-11-21(22)23(27)24-28)32(29,30)20-14-12-19(31-4)13-15-20/h9-15,28H,5-6,16-17H2,1-4H3,(H,24,27)
InChIKeyIPNPHTJFPPPVQA-UHFFFAOYSA-N
XLogP2.66
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-benzoyl-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9869819
N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-methyl-amino]-3-(4-methyl-piperazin-1-ylmethyl)-benzamide
CID 17866675
2-{[4-(4-Chloro-phenoxy)-benzenesulfonyl]-methyl-amino}-N-hydroxy-3-(4-methyl-piperazin-1-ylmethyl)-benzamide
CID 10076090
2-[3-(Diethylsulfamoyl)benzamido]-N-(4-methoxyphenyl)benzamide
CID 4651552
5-Bromo-N-hydroxy-2-{[4-(4-hydroxy-but-2-ynyloxy)-benzenesulfonyl]-methyl-amino}-3-methyl-benzamide
CID 9805304
5-Bromo-N-hydroxy-3-methyl-2-{methyl-[4-(3-phenyl-prop-2-ynyloxy)-benzenesulfonyl]-amino}-benzamide
CID 9806970
5-Bromo-N-hydroxy-3-methyl-2-[methyl-(4-pent-2-ynyloxy-benzenesulfonyl)-amino]-benzamide
CID 9826481
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-3-chloro-N-hydroxy-benzamide
CID 9846437
5-Bromo-2-[(4-hex-2-ynyloxy-benzenesulfonyl)-methyl-amino]-N-hydroxy-3-methyl-benzamide
CID 9848625
5-Bromo-N-hydroxy-3-methyl-2-[methyl-(4-prop-2-ynyloxy-benzenesulfonyl)-amino]-benzamide
CID 9868515
N-[4-[[3-(hydroxyamino)-3-oxopropyl]-[2-(4-methoxyphenyl)ethyl]sulfamoyl]phenyl]benzamide
CID 9870477
5-Bromo-2-[(4-hept-2-ynyloxy-benzenesulfonyl)-methyl-amino]-N-hydroxy-3-methyl-benzamide
CID 9870933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide?
The IUPAC name of 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide (CID 21310751) is 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide.
What is the SMILES notation for 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide?
The canonical SMILES for 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide is CCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide?
The InChIKey is IPNPHTJFPPPVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-5-25(6-2)16-7-8-17-26(22-18(3)10-9-11-21(22)23(27)24-28)32(29,30)20-14-12-19(31-4)13-15-20/h9-15,28H,5-6,16-17H2,1-4H3,(H,24,27).
What are the key properties of 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide?
2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide has a molecular weight of 459.57 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbenzamide is sourced from PubChem (CID 21310751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).