4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide

C18H18BrCl2F3N2O2S2 — CID 142896524

IUPAC4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
SMILESCN1CC[C@@H](CCc2cc(NS(=O)(=O)c3c(Cl)sc(Cl)c3Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C18H18BrCl2F3N2O2S2/c1-26-7-6-10(9-26)2-3-11-8-12(4-5-13(11)18(22,23)24)25-30(27,28)15-14(19)16(20)29-17(15)21/h4-5,8,10,25H,2-3,6-7,9H2,1H3/t10-/m1/s1
InChIKeyHWTLBAJNVBSXHQ-SNVBAGLBSA-N
MW566.29 g/mol
LogP6.52
Rot. Bonds6

About 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide

4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide (PubChem CID 142896524) has the molecular formula C18H18BrCl2F3N2O2S2 and a molecular weight of 566.29 g/mol. Its IUPAC name is 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
PubChem CID142896524
Molecular FormulaC18H18BrCl2F3N2O2S2
Molecular Weight566.29 g/mol
Exact Mass563.93
IUPAC Name4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
SMILESCN1CC[C@@H](CCc2cc(NS(=O)(=O)c3c(Cl)sc(Cl)c3Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C18H18BrCl2F3N2O2S2/c1-26-7-6-10(9-26)2-3-11-8-12(4-5-13(11)18(22,23)24)25-30(27,28)15-14(19)16(20)29-17(15)21/h4-5,8,10,25H,2-3,6-7,9H2,1H3/t10-/m1/s1
InChIKeyHWTLBAJNVBSXHQ-SNVBAGLBSA-N
XLogP6.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.29
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
The IUPAC name of 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide (CID 142896524) is 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide is CN1CC[C@@H](CCc2cc(NS(=O)(=O)c3c(Cl)sc(Cl)c3Br)ccc2C(F)(F)F)C1.
What is the InChIKey of 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
The InChIKey is HWTLBAJNVBSXHQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18BrCl2F3N2O2S2/c1-26-7-6-10(9-26)2-3-11-8-12(4-5-13(11)18(22,23)24)25-30(27,28)15-14(19)16(20)29-17(15)21/h4-5,8,10,25H,2-3,6-7,9H2,1H3/t10-/m1/s1.
What are the key properties of 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide has a molecular weight of 566.29 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dichloro-N-[3-[2-[(3R)-1-methylpyrrolidin-3-yl]ethyl]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 142896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).