N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide

C17H11Cl2F3N2O4S3 — CID 67969908

IUPACN-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11Cl2F3N2O4S3/c18-12-8-14(15(9-13(12)19)24-31(27,28)16-5-2-6-29-16)23-30(25,26)11-4-1-3-10(7-11)17(20,21)22/h1-9,23-24H
InChIKeyKZGQESHVHUOWIF-UHFFFAOYSA-N
MW531.39 g/mol
LogP5.68
Rot. Bonds6

About N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide

N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide (PubChem CID 67969908) has the molecular formula C17H11Cl2F3N2O4S3 and a molecular weight of 531.39 g/mol. Its IUPAC name is N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
PubChem CID67969908
Molecular FormulaC17H11Cl2F3N2O4S3
Molecular Weight531.39 g/mol
Exact Mass529.92
IUPAC NameN-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11Cl2F3N2O4S3/c18-12-8-14(15(9-13(12)19)24-31(27,28)16-5-2-6-29-16)23-30(25,26)11-4-1-3-10(7-11)17(20,21)22/h1-9,23-24H
InChIKeyKZGQESHVHUOWIF-UHFFFAOYSA-N
XLogP5.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide (CID 67969908) is N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccs1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The InChIKey is KZGQESHVHUOWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O4S3/c18-12-8-14(15(9-13(12)19)24-31(27,28)16-5-2-6-29-16)23-30(25,26)11-4-1-3-10(7-11)17(20,21)22/h1-9,23-24H.
What are the key properties of N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide has a molecular weight of 531.39 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67969908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).