2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

C18H16Cl3F3N2O3S — CID 22185865

IUPAC2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C18H16Cl3F3N2O3S/c1-26-5-4-12(9-26)29-16-8-11(2-3-13(16)19)25-30(27,28)17-14(20)6-10(7-15(17)21)18(22,23)24/h2-3,6-8,12,25H,4-5,9H2,1H3
InChIKeyBYKUNZJSCPDEAW-UHFFFAOYSA-N
MW503.76 g/mol
LogP5.55
Rot. Bonds5

About 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide

2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22185865) has the molecular formula C18H16Cl3F3N2O3S and a molecular weight of 503.76 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22185865
Molecular FormulaC18H16Cl3F3N2O3S
Molecular Weight503.76 g/mol
Exact Mass501.99
IUPAC Name2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C18H16Cl3F3N2O3S/c1-26-5-4-12(9-26)29-16-8-11(2-3-13(16)19)25-30(27,28)17-14(20)6-10(7-15(17)21)18(22,23)24/h2-3,6-8,12,25H,4-5,9H2,1H3
InChIKeyBYKUNZJSCPDEAW-UHFFFAOYSA-N
XLogP5.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

SB-611812
CID 10278166
N-[4-chloro-3-(2-piperidin-1-ylethoxy)phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 44536894
5-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-(3,4-difluorophenyl)thiophene-2-sulfonamide
CID 10029617
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
CID 10141465
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzenesulfonamide
CID 10158290
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide
CID 10160872
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-fluoro-4-methoxy-2-(trifluoromethyl)benzenesulfonamide
CID 10163014
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide
CID 10180473
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-[2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 10207929
2-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10226286
2,6-dichloro-N-[4-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 10230439
2-chloro-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 10257576

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22185865) is 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is CN1CCC(Oc2cc(NS(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)ccc2Cl)C1.
What is the InChIKey of 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BYKUNZJSCPDEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3F3N2O3S/c1-26-5-4-12(9-26)29-16-8-11(2-3-13(16)19)25-30(27,28)17-14(20)6-10(7-15(17)21)18(22,23)24/h2-3,6-8,12,25H,4-5,9H2,1H3.
What are the key properties of 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide?
2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 503.76 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22185865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).