(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide

C17H24N2O5S — CID 89372918

IUPAC(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2[C@H]3CCC(C3)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H24N2O5S/c1-2-3-10-24-14-6-8-15(9-7-14)25(22,23)19-13-5-4-12(11-13)16(19)17(20)18-21/h6-9,12-13,16,21H,2-5,10-11H2,1H3,(H,18,20)/t12?,13-,16+/m0/s1
InChIKeyJXDHUYBRDGXOFO-XBUJOUKBSA-N
MW368.46 g/mol
LogP1.91
Rot. Bonds7

About (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89372918) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89372918
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2[C@H]3CCC(C3)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H24N2O5S/c1-2-3-10-24-14-6-8-15(9-7-14)25(22,23)19-13-5-4-12(11-13)16(19)17(20)18-21/h6-9,12-13,16,21H,2-5,10-11H2,1H3,(H,18,20)/t12?,13-,16+/m0/s1
InChIKeyJXDHUYBRDGXOFO-XBUJOUKBSA-N
XLogP1.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
butyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86809334
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
CID 10837557
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
CID 10692307
2-(4-butoxyphenyl)sulfonyl-N-hydroxy-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxamide
CID 73065415
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(5-hydroxy-2-oxo-3-propylimidazol-1-yl)pyrrolidine-2-carboxamide
CID 91931489
(2R,4S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-hydroxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10742072
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
N-methyl-1-[1-(4-propoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119978174
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89372918) is (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCCCOc1ccc(S(=O)(=O)N2[C@H]3CCC(C3)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JXDHUYBRDGXOFO-XBUJOUKBSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-2-3-10-24-14-6-8-15(9-7-14)25(22,23)19-13-5-4-12(11-13)16(19)17(20)18-21/h6-9,12-13,16,21H,2-5,10-11H2,1H3,(H,18,20)/t12?,13-,16+/m0/s1.
What are the key properties of (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89372918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).