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

C26H28ClFN2O5S — CID 67556323

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2ccc(C)c(F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C26H28ClFN2O5S/c1-16-5-6-17(11-22(16)28)20-13-24(33-3)25(34-4)14-26(20)36(31,32)29-18-7-8-21(27)23(12-18)35-19-9-10-30(2)15-19/h5-8,11-14,19,29H,9-10,15H2,1-4H3/t19-/m1/s1
InChIKeyFXFIHDCOSBEFOY-LJQANCHMSA-N
MW535.04 g/mol
LogP5.36
Rot. Bonds8

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

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 67556323) has the molecular formula C26H28ClFN2O5S and a molecular weight of 535.04 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID67556323
Molecular FormulaC26H28ClFN2O5S
Molecular Weight535.04 g/mol
Exact Mass534.14
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2ccc(C)c(F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C26H28ClFN2O5S/c1-16-5-6-17(11-22(16)28)20-13-24(33-3)25(34-4)14-26(20)36(31,32)29-18-7-8-21(27)23(12-18)35-19-9-10-30(2)15-19/h5-8,11-14,19,29H,9-10,15H2,1-4H3/t19-/m1/s1
InChIKeyFXFIHDCOSBEFOY-LJQANCHMSA-N
XLogP5.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.36
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-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide (CID 67556323) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(-c2ccc(C)c(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-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is FXFIHDCOSBEFOY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClFN2O5S/c1-16-5-6-17(11-22(16)28)20-13-24(33-3)25(34-4)14-26(20)36(31,32)29-18-7-8-21(27)23(12-18)35-19-9-10-30(2)15-19/h5-8,11-14,19,29H,9-10,15H2,1-4H3/t19-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 535.04 g/mol, XLogP of 5.36, 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-fluoro-4-methylphenyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 67556323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).