4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide

C28H30ClF3N2O3S — CID 22275126

IUPAC4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClF3N2O3S/c1-4-33(5-2)28(35)8-6-7-20-17-22(30)11-15-25(20)19(3)34(27-18-23(31)12-16-26(27)32)38(36,37)24-13-9-21(29)10-14-24/h9-19H,4-8H2,1-3H3
InChIKeyUGWMPUMVEOJOTR-UHFFFAOYSA-N
MW567.07 g/mol
LogP6.90
Rot. Bonds11

About 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide

4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide (PubChem CID 22275126) has the molecular formula C28H30ClF3N2O3S and a molecular weight of 567.07 g/mol. Its IUPAC name is 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide
PubChem CID22275126
Molecular FormulaC28H30ClF3N2O3S
Molecular Weight567.07 g/mol
Exact Mass566.16
IUPAC Name4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClF3N2O3S/c1-4-33(5-2)28(35)8-6-7-20-17-22(30)11-15-25(20)19(3)34(27-18-23(31)12-16-26(27)32)38(36,37)24-13-9-21(29)10-14-24/h9-19H,4-8H2,1-3H3
InChIKeyUGWMPUMVEOJOTR-UHFFFAOYSA-N
XLogP6.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide?
The IUPAC name of 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide (CID 22275126) is 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide.
What is the SMILES notation for 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide?
The canonical SMILES for 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide is CCN(CC)C(=O)CCCc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide?
The InChIKey is UGWMPUMVEOJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N2O3S/c1-4-33(5-2)28(35)8-6-7-20-17-22(30)11-15-25(20)19(3)34(27-18-23(31)12-16-26(27)32)38(36,37)24-13-9-21(29)10-14-24/h9-19H,4-8H2,1-3H3.
What are the key properties of 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide?
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide has a molecular weight of 567.07 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide is sourced from PubChem (CID 22275126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).