2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide

C16H17Cl2F3N2O3S2 — CID 91569179

IUPAC2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide
SMILESCc1c(Cl)sc(Cl)c1S(=O)(=O)Nc1cccc(OCCN(C)C)c1C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O3S2/c1-9-13(15(18)27-14(9)17)28(24,25)22-10-5-4-6-11(12(10)16(19,20)21)26-8-7-23(2)3/h4-6,22H,7-8H2,1-3H3
InChIKeyIKNDNLUTSFMPQL-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.12
Rot. Bonds7

About 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide

2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide (PubChem CID 91569179) has the molecular formula C16H17Cl2F3N2O3S2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide
PubChem CID91569179
Molecular FormulaC16H17Cl2F3N2O3S2
Molecular Weight477.36 g/mol
Exact Mass476.00
IUPAC Name2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide
SMILESCc1c(Cl)sc(Cl)c1S(=O)(=O)Nc1cccc(OCCN(C)C)c1C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O3S2/c1-9-13(15(18)27-14(9)17)28(24,25)22-10-5-4-6-11(12(10)16(19,20)21)26-8-7-23(2)3/h4-6,22H,7-8H2,1-3H3
InChIKeyIKNDNLUTSFMPQL-UHFFFAOYSA-N
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
CID 59989411
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 114318958
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 23501229
3-chloro-N-[4-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 23122670
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
2,3,4,5,6-pentamethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3861159
N-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methanesulfonamide
CID 90022792
N-[[2-chloro-6-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 114319605
3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 23122626
N-(3-amino-2-methylphenyl)-2,5-dichlorothiophene-3-sulfonamide
CID 43167106
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide (CID 91569179) is 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide is Cc1c(Cl)sc(Cl)c1S(=O)(=O)Nc1cccc(OCCN(C)C)c1C(F)(F)F.
What is the InChIKey of 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide?
The InChIKey is IKNDNLUTSFMPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O3S2/c1-9-13(15(18)27-14(9)17)28(24,25)22-10-5-4-6-11(12(10)16(19,20)21)26-8-7-23(2)3/h4-6,22H,7-8H2,1-3H3.
What are the key properties of 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide?
2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide has a molecular weight of 477.36 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide is sourced from PubChem (CID 91569179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).