3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C24H22ClF3N2O4S2 — CID 10257201

IUPAC3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCC(=O)c1ccc(-c2cc(Cl)sc2S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1
InChIInChI=1S/C24H22ClF3N2O4S2/c1-14(31)15-3-5-16(6-4-15)19-12-22(25)35-23(19)36(32,33)29-17-7-8-20(24(26,27)28)21(11-17)34-18-9-10-30(2)13-18/h3-8,11-12,18,29H,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyMVPFBWBKOQFGLF-GOSISDBHSA-N
MW559.03 g/mol
LogP6.17
Rot. Bonds7

About 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 10257201) has the molecular formula C24H22ClF3N2O4S2 and a molecular weight of 559.03 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID10257201
Molecular FormulaC24H22ClF3N2O4S2
Molecular Weight559.03 g/mol
Exact Mass558.07
IUPAC Name3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCC(=O)c1ccc(-c2cc(Cl)sc2S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1
InChIInChI=1S/C24H22ClF3N2O4S2/c1-14(31)15-3-5-16(6-4-15)19-12-22(25)35-23(19)36(32,33)29-17-7-8-20(24(26,27)28)21(11-17)34-18-9-10-30(2)13-18/h3-8,11-12,18,29H,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyMVPFBWBKOQFGLF-GOSISDBHSA-N
XLogP6.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 10257201) is 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CC(=O)c1ccc(-c2cc(Cl)sc2S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is MVPFBWBKOQFGLF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4S2/c1-14(31)15-3-5-16(6-4-15)19-12-22(25)35-23(19)36(32,33)29-17-7-8-20(24(26,27)28)21(11-17)34-18-9-10-30(2)13-18/h3-8,11-12,18,29H,9-10,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 559.03 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 10257201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).