5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide

C20H20ClF3N2O7S — CID 165153330

IUPAC5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOC[C@@H]1CCCN1C(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Cl)ccc2O)c1O
InChIInChI=1S/C20H20ClF3N2O7S/c1-32-10-12-3-2-6-26(12)19(29)14-8-13(33-20(22,23)24)9-15(18(14)28)25-34(30,31)17-7-11(21)4-5-16(17)27/h4-5,7-9,12,25,27-28H,2-3,6,10H2,1H3/t12-/m0/s1
InChIKeyPBKIFNGNYWWHLS-LBPRGKRZSA-N
MW524.90 g/mol
LogP3.70
Rot. Bonds7

About 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide

5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 165153330) has the molecular formula C20H20ClF3N2O7S and a molecular weight of 524.90 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID165153330
Molecular FormulaC20H20ClF3N2O7S
Molecular Weight524.90 g/mol
Exact Mass524.06
IUPAC Name5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOC[C@@H]1CCCN1C(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Cl)ccc2O)c1O
InChIInChI=1S/C20H20ClF3N2O7S/c1-32-10-12-3-2-6-26(12)19(29)14-8-13(33-20(22,23)24)9-15(18(14)28)25-34(30,31)17-7-11(21)4-5-16(17)27/h4-5,7-9,12,25,27-28H,2-3,6,10H2,1H3/t12-/m0/s1
InChIKeyPBKIFNGNYWWHLS-LBPRGKRZSA-N
XLogP3.70
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.90
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-2-hydroxy-5-(trifluoromethoxy)phenyl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 167615920
5-bromo-2-hydroxy-N-[2-hydroxy-3-(3-methoxypyrrolidine-1-carbonyl)-5-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 165153234
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 74249087

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 165153330) is 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide is COC[C@@H]1CCCN1C(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Cl)ccc2O)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is PBKIFNGNYWWHLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClF3N2O7S/c1-32-10-12-3-2-6-26(12)19(29)14-8-13(33-20(22,23)24)9-15(18(14)28)25-34(30,31)17-7-11(21)4-5-16(17)27/h4-5,7-9,12,25,27-28H,2-3,6,10H2,1H3/t12-/m0/s1.
What are the key properties of 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide?
5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 524.90 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-N-[2-hydroxy-3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 165153330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).