2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid

C12H16FN3O4S — CID 62824486

IUPAC2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(S(=O)(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C12H16FN3O4S/c13-10-6-11(8-14-7-10)21(19,20)16-3-1-2-15(4-5-16)9-12(17)18/h6-8H,1-5,9H2,(H,17,18)
InChIKeyHJJNKIAZMCGUOQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.00
Rot. Bonds4

About 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824486) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824486
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(S(=O)(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C12H16FN3O4S/c13-10-6-11(8-14-7-10)21(19,20)16-3-1-2-15(4-5-16)9-12(17)18/h6-8H,1-5,9H2,(H,17,18)
InChIKeyHJJNKIAZMCGUOQ-UHFFFAOYSA-N
XLogP0.00
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid (CID 62824486) is 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(S(=O)(=O)c2cncc(F)c2)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is HJJNKIAZMCGUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-10-6-11(8-14-7-10)21(19,20)16-3-1-2-15(4-5-16)9-12(17)18/h6-8H,1-5,9H2,(H,17,18).
What are the key properties of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 317.34 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).