(2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide

C18H18Cl2N2O5S — CID 70684920

IUPAC(2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide
SMILESO=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O5S/c19-14-7-6-13(10-15(14)20)28(25,26)22-9-8-16(17(22)18(23)21-24)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,24H,8-9,11H2,(H,21,23)/t16-,17+/m0/s1
InChIKeyCEAWBTVLSNHIPG-DLBZAZTESA-N
MW445.32 g/mol
LogP2.85
Rot. Bonds6

About (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide

(2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 70684920) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID70684920
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name(2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide
SMILESO=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O5S/c19-14-7-6-13(10-15(14)20)28(25,26)22-9-8-16(17(22)18(23)21-24)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,24H,8-9,11H2,(H,21,23)/t16-,17+/m0/s1
InChIKeyCEAWBTVLSNHIPG-DLBZAZTESA-N
XLogP2.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 24511493
3-phenylmethoxypyrrolidine-1,2-dicarboxylic acid
CID 175801457
3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23739170
benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate
CID 58751633
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
2-[1-(3,4-dichlorophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618221
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 55543692
4-bromo-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80672110
(2R)-1-(3,4-dichlorophenyl)sulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 1263901
(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide
CID 11166804
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide (CID 70684920) is (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide is O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is CEAWBTVLSNHIPG-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c19-14-7-6-13(10-15(14)20)28(25,26)22-9-8-16(17(22)18(23)21-24)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,24H,8-9,11H2,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide?
(2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 445.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 70684920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).