2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide

C24H21Cl2F3N2O3S2 — CID 10257576

IUPAC2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4cccc(C(F)(F)F)c4)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C24H21Cl2F3N2O3S2/c1-31-10-9-17(14-31)34-22-12-16(5-7-20(22)25)30-36(32,33)23-8-6-19(13-21(23)26)35-18-4-2-3-15(11-18)24(27,28)29/h2-8,11-13,17,30H,9-10,14H2,1H3/t17-/m1/s1
InChIKeyGYRHBUFWSCYUPS-QGZVFWFLSA-N
MW577.48 g/mol
LogP7.05
Rot. Bonds7

About 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide

2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (PubChem CID 10257576) has the molecular formula C24H21Cl2F3N2O3S2 and a molecular weight of 577.48 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
PubChem CID10257576
Molecular FormulaC24H21Cl2F3N2O3S2
Molecular Weight577.48 g/mol
Exact Mass576.03
IUPAC Name2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4cccc(C(F)(F)F)c4)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C24H21Cl2F3N2O3S2/c1-31-10-9-17(14-31)34-22-12-16(5-7-20(22)25)30-36(32,33)23-8-6-19(13-21(23)26)35-18-4-2-3-15(11-18)24(27,28)29/h2-8,11-13,17,30H,9-10,14H2,1H3/t17-/m1/s1
InChIKeyGYRHBUFWSCYUPS-QGZVFWFLSA-N
XLogP7.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (CID 10257576) is 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Sc4cccc(C(F)(F)F)c4)cc3Cl)ccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The InChIKey is GYRHBUFWSCYUPS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21Cl2F3N2O3S2/c1-31-10-9-17(14-31)34-22-12-16(5-7-20(22)25)30-36(32,33)23-8-6-19(13-21(23)26)35-18-4-2-3-15(11-18)24(27,28)29/h2-8,11-13,17,30H,9-10,14H2,1H3/t17-/m1/s1.
What are the key properties of 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide has a molecular weight of 577.48 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 10257576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).