2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid

C17H19F2N3O4S — CID 167785371

IUPAC2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid
SMILESCC(C)n1cnc(S(=O)(=O)N(C2CC2)C(C(=O)O)c2c(F)cccc2F)c1
InChIInChI=1S/C17H19F2N3O4S/c1-10(2)21-8-14(20-9-21)27(25,26)22(11-6-7-11)16(17(23)24)15-12(18)4-3-5-13(15)19/h3-5,8-11,16H,6-7H2,1-2H3,(H,23,24)
InChIKeyMPGIUZWEEJERPR-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.72
Rot. Bonds7

About 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid

2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid (PubChem CID 167785371) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid
PubChem CID167785371
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Name2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid
SMILESCC(C)n1cnc(S(=O)(=O)N(C2CC2)C(C(=O)O)c2c(F)cccc2F)c1
InChIInChI=1S/C17H19F2N3O4S/c1-10(2)21-8-14(20-9-21)27(25,26)22(11-6-7-11)16(17(23)24)15-12(18)4-3-5-13(15)19/h3-5,8-11,16H,6-7H2,1-2H3,(H,23,24)
InChIKeyMPGIUZWEEJERPR-UHFFFAOYSA-N
XLogP2.72
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid?
The IUPAC name of 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid (CID 167785371) is 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid?
The canonical SMILES for 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid is CC(C)n1cnc(S(=O)(=O)N(C2CC2)C(C(=O)O)c2c(F)cccc2F)c1.
What is the InChIKey of 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid?
The InChIKey is MPGIUZWEEJERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4S/c1-10(2)21-8-14(20-9-21)27(25,26)22(11-6-7-11)16(17(23)24)15-12(18)4-3-5-13(15)19/h3-5,8-11,16H,6-7H2,1-2H3,(H,23,24).
What are the key properties of 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid?
2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid has a molecular weight of 399.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(1-propan-2-ylimidazol-4-yl)sulfonylamino]-2-(2,6-difluorophenyl)acetic acid is sourced from PubChem (CID 167785371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).