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

C30H34ClF3N2O3S — CID 22276362

IUPAC4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide
SMILESCCCN(CCC)C(=O)CCCc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClF3N2O3S/c1-4-17-35(18-5-2)30(37)8-6-7-22-19-24(32)11-15-27(22)21(3)36(29-20-25(33)12-16-28(29)34)40(38,39)26-13-9-23(31)10-14-26/h9-16,19-21H,4-8,17-18H2,1-3H3
InChIKeyJJWZNIOKWKCTGF-UHFFFAOYSA-N
MW595.13 g/mol
LogP7.69
Rot. Bonds13

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

4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide (PubChem CID 22276362) has the molecular formula C30H34ClF3N2O3S and a molecular weight of 595.13 g/mol. Its IUPAC name is 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide.

Molecular Properties

Compound Name4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide
PubChem CID22276362
Molecular FormulaC30H34ClF3N2O3S
Molecular Weight595.13 g/mol
Exact Mass594.19
IUPAC Name4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide
SMILESCCCN(CCC)C(=O)CCCc1cc(F)ccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H34ClF3N2O3S/c1-4-17-35(18-5-2)30(37)8-6-7-22-19-24(32)11-15-27(22)21(3)36(29-20-25(33)12-16-28(29)34)40(38,39)26-13-9-23(31)10-14-26/h9-16,19-21H,4-8,17-18H2,1-3H3
InChIKeyJJWZNIOKWKCTGF-UHFFFAOYSA-N
XLogP7.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 57.69
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-dipropylbutanamide?
The IUPAC name of 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide (CID 22276362) is 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide.
What is the SMILES notation for 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide?
The canonical SMILES for 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide is CCCN(CCC)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-dipropylbutanamide?
The InChIKey is JJWZNIOKWKCTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N2O3S/c1-4-17-35(18-5-2)30(37)8-6-7-22-19-24(32)11-15-27(22)21(3)36(29-20-25(33)12-16-28(29)34)40(38,39)26-13-9-23(31)10-14-26/h9-16,19-21H,4-8,17-18H2,1-3H3.
What are the key properties of 4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide?
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide has a molecular weight of 595.13 g/mol, XLogP of 7.69, 13 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-dipropylbutanamide is sourced from PubChem (CID 22276362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).