N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide

C25H26ClFN2O5S — CID 67555935

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C25H26ClFN2O5S/c1-29-10-9-19(15-29)34-22-12-18(7-8-21(22)26)28-35(30,31)25-14-24(33-3)23(32-2)13-20(25)16-5-4-6-17(27)11-16/h4-8,11-14,19,28H,9-10,15H2,1-3H3/t19-/m1/s1
InChIKeyOARAEWPHZRCKMT-LJQANCHMSA-N
MW521.01 g/mol
LogP5.05
Rot. Bonds8

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 67555935) has the molecular formula C25H26ClFN2O5S and a molecular weight of 521.01 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID67555935
Molecular FormulaC25H26ClFN2O5S
Molecular Weight521.01 g/mol
Exact Mass520.12
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C25H26ClFN2O5S/c1-29-10-9-19(15-29)34-22-12-18(7-8-21(22)26)28-35(30,31)25-14-24(33-3)23(32-2)13-20(25)16-5-4-6-17(27)11-16/h4-8,11-14,19,28H,9-10,15H2,1-3H3/t19-/m1/s1
InChIKeyOARAEWPHZRCKMT-LJQANCHMSA-N
XLogP5.05
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide (CID 67555935) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(-c2cccc(F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is OARAEWPHZRCKMT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26ClFN2O5S/c1-29-10-9-19(15-29)34-22-12-18(7-8-21(22)26)28-35(30,31)25-14-24(33-3)23(32-2)13-20(25)16-5-4-6-17(27)11-16/h4-8,11-14,19,28H,9-10,15H2,1-3H3/t19-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 521.01 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluorophenyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 67555935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).