methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate

C21H26N4O7S — CID 57199102

IUPACmethyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(OCCc3ccncc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C21H26N4O7S/c1-31-21(27)23-18-3-2-13-25(19(18)20(26)24-28)33(29,30)17-6-4-16(5-7-17)32-14-10-15-8-11-22-12-9-15/h4-9,11-12,18-19,28H,2-3,10,13-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m0/s1
InChIKeyAIOQHOPGAMSODJ-RBUKOAKNSA-N
MW478.53 g/mol
LogP1.09
Rot. Bonds8

About methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate

methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate (PubChem CID 57199102) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate
PubChem CID57199102
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Namemethyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(OCCc3ccncc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C21H26N4O7S/c1-31-21(27)23-18-3-2-13-25(19(18)20(26)24-28)33(29,30)17-6-4-16(5-7-17)32-14-10-15-8-11-22-12-9-15/h4-9,11-12,18-19,28H,2-3,10,13-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m0/s1
InChIKeyAIOQHOPGAMSODJ-RBUKOAKNSA-N
XLogP1.09
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.09
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'}

Analyze methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46596105
[2-(hydroxycarbamoyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-yl]carbamic acid
CID 18689643
N-hydroxy-2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide;2,2,2-trifluoroacetic acid
CID 11226558
(2R)-N-hydroxy-1-[2-(4-methoxyphenyl)ethylsulfonyl]pyrrolidine-2-carboxamide
CID 71816508
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 124799679
(3R)-N-hydroxy-4-(4-pyridin-4-yloxyphenyl)sulfonylmorpholine-3-carboxamide
CID 18345616
4-(2-pyridin-4-ylethoxy)benzenesulfonamide
CID 82910996
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1-oxo-1,4-thiazinane-3-carboxamide
CID 57157250
N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5295983
[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
CID 42943935

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate?
The IUPAC name of methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate (CID 57199102) is methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate is COC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(OCCc3ccncc3)cc2)[C@H]1C(=O)NO.
What is the InChIKey of methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate?
The InChIKey is AIOQHOPGAMSODJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-31-21(27)23-18-3-2-13-25(19(18)20(26)24-28)33(29,30)17-6-4-16(5-7-17)32-14-10-15-8-11-22-12-9-15/h4-9,11-12,18-19,28H,2-3,10,13-14H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m0/s1.
What are the key properties of methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate?
methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate has a molecular weight of 478.53 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R,3S)-2-(hydroxycarbamoyl)-1-[4-(2-pyridin-4-ylethoxy)phenyl]sulfonylpiperidin-3-yl]carbamate is sourced from PubChem (CID 57199102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).