(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide

C17H22N2O8S — CID 58612346

IUPAC(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H](OC)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H22N2O8S/c1-3-4-9-27-11-5-7-12(8-6-11)28(24,25)19-10-13(20)15(21)16(26-2)14(19)17(22)18-23/h5-8,13-16,20-21,23H,9-10H2,1-2H3,(H,18,22)/t13-,14+,15-,16-/m0/s1
InChIKeyWZZROHGXDJBEMY-FZKCQIBNSA-N
MW414.44 g/mol
LogP-1.30
Rot. Bonds6

About (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide

(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide (PubChem CID 58612346) has the molecular formula C17H22N2O8S and a molecular weight of 414.44 g/mol. Its IUPAC name is (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
PubChem CID58612346
Molecular FormulaC17H22N2O8S
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC Name(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H](OC)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H22N2O8S/c1-3-4-9-27-11-5-7-12(8-6-11)28(24,25)19-10-13(20)15(21)16(26-2)14(19)17(22)18-23/h5-8,13-16,20-21,23H,9-10H2,1-2H3,(H,18,22)/t13-,14+,15-,16-/m0/s1
InChIKeyWZZROHGXDJBEMY-FZKCQIBNSA-N
XLogP-1.30
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
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

(3aS,6R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 58612347
(3aS,4R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58612330
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 150192604
methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
CID 57123135
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclobutanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 151544654
(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866164
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
CID 12016687
1-(2-acetamidoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 152725426
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
methyl 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 12016497

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide?
The IUPAC name of (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide (CID 58612346) is (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide is CC#CCOc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H](OC)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide?
The InChIKey is WZZROHGXDJBEMY-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H22N2O8S/c1-3-4-9-27-11-5-7-12(8-6-11)28(24,25)19-10-13(20)15(21)16(26-2)14(19)17(22)18-23/h5-8,13-16,20-21,23H,9-10H2,1-2H3,(H,18,22)/t13-,14+,15-,16-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide?
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide has a molecular weight of 414.44 g/mol, XLogP of -1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide is sourced from PubChem (CID 58612346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).