N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide

C17H16ClF3N2O3S — CID 10180473

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3c(F)cc(F)cc3F)ccc2Cl)C1
InChIInChI=1S/C17H16ClF3N2O3S/c1-23-5-4-12(9-23)26-16-8-11(2-3-13(16)18)22-27(24,25)17-14(20)6-10(19)7-15(17)21/h2-3,6-8,12,22H,4-5,9H2,1H3/t12-/m1/s1
InChIKeyBTROAOBOTLBTLO-GFCCVEGCSA-N
MW420.84 g/mol
LogP3.64
Rot. Bonds5

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 10180473) has the molecular formula C17H16ClF3N2O3S and a molecular weight of 420.84 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID10180473
Molecular FormulaC17H16ClF3N2O3S
Molecular Weight420.84 g/mol
Exact Mass420.05
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3c(F)cc(F)cc3F)ccc2Cl)C1
InChIInChI=1S/C17H16ClF3N2O3S/c1-23-5-4-12(9-23)26-16-8-11(2-3-13(16)18)22-27(24,25)17-14(20)6-10(19)7-15(17)21/h2-3,6-8,12,22H,4-5,9H2,1H3/t12-/m1/s1
InChIKeyBTROAOBOTLBTLO-GFCCVEGCSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide (CID 10180473) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3c(F)cc(F)cc3F)ccc2Cl)C1.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is BTROAOBOTLBTLO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S/c1-23-5-4-12(9-23)26-16-8-11(2-3-13(16)18)22-27(24,25)17-14(20)6-10(19)7-15(17)21/h2-3,6-8,12,22H,4-5,9H2,1H3/t12-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 420.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 10180473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).