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

C25H25ClF2N2O5S — CID 67557685

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C25H25ClF2N2O5S/c1-30-7-6-19(14-30)35-22-11-18(4-5-21(22)26)29-36(31,32)25-13-24(34-3)23(33-2)12-20(25)15-8-16(27)10-17(28)9-15/h4-5,8-13,19,29H,6-7,14H2,1-3H3/t19-/m1/s1
InChIKeyTXDMKBHJPPINCR-LJQANCHMSA-N
MW539.00 g/mol
LogP5.19
Rot. Bonds8

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

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 67557685) has the molecular formula C25H25ClF2N2O5S and a molecular weight of 539.00 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID67557685
Molecular FormulaC25H25ClF2N2O5S
Molecular Weight539.00 g/mol
Exact Mass538.11
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C25H25ClF2N2O5S/c1-30-7-6-19(14-30)35-22-11-18(4-5-21(22)26)29-36(31,32)25-13-24(34-3)23(33-2)12-20(25)15-8-16(27)10-17(28)9-15/h4-5,8-13,19,29H,6-7,14H2,1-3H3/t19-/m1/s1
InChIKeyTXDMKBHJPPINCR-LJQANCHMSA-N
XLogP5.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.00
LogP ≤ 55.19
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-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide (CID 67557685) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(-c2cc(F)cc(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-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is TXDMKBHJPPINCR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25ClF2N2O5S/c1-30-7-6-19(14-30)35-22-11-18(4-5-21(22)26)29-36(31,32)25-13-24(34-3)23(33-2)12-20(25)15-8-16(27)10-17(28)9-15/h4-5,8-13,19,29H,6-7,14H2,1-3H3/t19-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 539.00 g/mol, XLogP of 5.19, 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-(3,5-difluorophenyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 67557685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).