3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide

C22H23ClF2N4O3S2 — CID 11555538

IUPAC3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCCC(N)=O
InChIInChI=1S/C22H23ClF2N4O3S2/c1-13-20(12-27-10-9-21(26)30)33-22(28-13)14(2)29(19-11-16(24)5-8-18(19)25)34(31,32)17-6-3-15(23)4-7-17/h3-8,11,14,27H,9-10,12H2,1-2H3,(H2,26,30)
InChIKeyPQVBFVQDRTYGEU-UHFFFAOYSA-N
MW529.03 g/mol
LogP4.30
Rot. Bonds10

About 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide

3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide (PubChem CID 11555538) has the molecular formula C22H23ClF2N4O3S2 and a molecular weight of 529.03 g/mol. Its IUPAC name is 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide.

Molecular Properties

Compound Name3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide
PubChem CID11555538
Molecular FormulaC22H23ClF2N4O3S2
Molecular Weight529.03 g/mol
Exact Mass528.09
IUPAC Name3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCCC(N)=O
InChIInChI=1S/C22H23ClF2N4O3S2/c1-13-20(12-27-10-9-21(26)30)33-22(28-13)14(2)29(19-11-16(24)5-8-18(19)25)34(31,32)17-6-3-15(23)4-7-17/h3-8,11,14,27H,9-10,12H2,1-2H3,(H2,26,30)
InChIKeyPQVBFVQDRTYGEU-UHFFFAOYSA-N
XLogP4.30
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide?
The IUPAC name of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide (CID 11555538) is 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide.
What is the SMILES notation for 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide?
The canonical SMILES for 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCCC(N)=O.
What is the InChIKey of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide?
The InChIKey is PQVBFVQDRTYGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O3S2/c1-13-20(12-27-10-9-21(26)30)33-22(28-13)14(2)29(19-11-16(24)5-8-18(19)25)34(31,32)17-6-3-15(23)4-7-17/h3-8,11,14,27H,9-10,12H2,1-2H3,(H2,26,30).
What are the key properties of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide?
3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide has a molecular weight of 529.03 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-4-methyl-1,3-thiazol-5-yl]methylamino]propanamide is sourced from PubChem (CID 11555538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).