2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid

C17H17F2NO5S — CID 67110066

IUPAC2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1cc(F)c(-c2ccc(O)cc2)cc1F)S(=O)O
InChIInChI=1S/C17H17F2NO5S/c1-9(2)16(17(22)23)20(26(24)25)15-8-13(18)12(7-14(15)19)10-3-5-11(21)6-4-10/h3-9,16,21H,1-2H3,(H,22,23)(H,24,25)
InChIKeyCZZSDKSEQZKQFB-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.39
Rot. Bonds6

About 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid

2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid (PubChem CID 67110066) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
PubChem CID67110066
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Name2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1cc(F)c(-c2ccc(O)cc2)cc1F)S(=O)O
InChIInChI=1S/C17H17F2NO5S/c1-9(2)16(17(22)23)20(26(24)25)15-8-13(18)12(7-14(15)19)10-3-5-11(21)6-4-10/h3-9,16,21H,1-2H3,(H,22,23)(H,24,25)
InChIKeyCZZSDKSEQZKQFB-UHFFFAOYSA-N
XLogP3.39
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
The IUPAC name of 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid (CID 67110066) is 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(c1cc(F)c(-c2ccc(O)cc2)cc1F)S(=O)O.
What is the InChIKey of 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
The InChIKey is CZZSDKSEQZKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S/c1-9(2)16(17(22)23)20(26(24)25)15-8-13(18)12(7-14(15)19)10-3-5-11(21)6-4-10/h3-9,16,21H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid has a molecular weight of 385.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid is sourced from PubChem (CID 67110066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).