2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide

C21H16Cl2F3NO3S2 — CID 70035549

IUPAC2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide
SMILESCN(c1ccc(C(O)(C=Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C21H16Cl2F3NO3S2/c1-27(32(29,30)17-13-18(22)31-19(17)23)16-9-7-15(8-10-16)20(28,21(24,25)26)12-11-14-5-3-2-4-6-14/h2-13,28H,1H3
InChIKeyZWVCVQQJCMDWPD-UHFFFAOYSA-N
MW522.40 g/mol
LogP6.34
Rot. Bonds6

About 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide

2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide (PubChem CID 70035549) has the molecular formula C21H16Cl2F3NO3S2 and a molecular weight of 522.40 g/mol. Its IUPAC name is 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide
PubChem CID70035549
Molecular FormulaC21H16Cl2F3NO3S2
Molecular Weight522.40 g/mol
Exact Mass520.99
IUPAC Name2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide
SMILESCN(c1ccc(C(O)(C=Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C21H16Cl2F3NO3S2/c1-27(32(29,30)17-13-18(22)31-19(17)23)16-9-7-15(8-10-16)20(28,21(24,25)26)12-11-14-5-3-2-4-6-14/h2-13,28H,1H3
InChIKeyZWVCVQQJCMDWPD-UHFFFAOYSA-N
XLogP6.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide (CID 70035549) is 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide is CN(c1ccc(C(O)(C=Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide?
The InChIKey is ZWVCVQQJCMDWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO3S2/c1-27(32(29,30)17-13-18(22)31-19(17)23)16-9-7-15(8-10-16)20(28,21(24,25)26)12-11-14-5-3-2-4-6-14/h2-13,28H,1H3.
What are the key properties of 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide?
2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide has a molecular weight of 522.40 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 70035549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).