2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C22H22FN3O6S3 — CID 22276679

IUPAC2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)s2)CCN(S(=O)(=O)c2cccnc2)CCS1(=O)=O)NO
InChIInChI=1S/C22H22FN3O6S3/c23-17-5-3-16(4-6-17)19-7-8-20(33-19)22(14-21(27)25-28)9-11-26(12-13-34(22,29)30)35(31,32)18-2-1-10-24-15-18/h1-8,10,15,28H,9,11-14H2,(H,25,27)
InChIKeyXRILKTGIIILWEN-UHFFFAOYSA-N
MW539.63 g/mol
LogP2.55
Rot. Bonds6

About 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 22276679) has the molecular formula C22H22FN3O6S3 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID22276679
Molecular FormulaC22H22FN3O6S3
Molecular Weight539.63 g/mol
Exact Mass539.07
IUPAC Name2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)s2)CCN(S(=O)(=O)c2cccnc2)CCS1(=O)=O)NO
InChIInChI=1S/C22H22FN3O6S3/c23-17-5-3-16(4-6-17)19-7-8-20(33-19)22(14-21(27)25-28)9-11-26(12-13-34(22,29)30)35(31,32)18-2-1-10-24-15-18/h1-8,10,15,28H,9,11-14H2,(H,25,27)
InChIKeyXRILKTGIIILWEN-UHFFFAOYSA-N
XLogP2.55
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 22276679) is 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide is O=C(CC1(c2ccc(-c3ccc(F)cc3)s2)CCN(S(=O)(=O)c2cccnc2)CCS1(=O)=O)NO.
What is the InChIKey of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is XRILKTGIIILWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O6S3/c23-17-5-3-16(4-6-17)19-7-8-20(33-19)22(14-21(27)25-28)9-11-26(12-13-34(22,29)30)35(31,32)18-2-1-10-24-15-18/h1-8,10,15,28H,9,11-14H2,(H,25,27).
What are the key properties of 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 539.63 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-1,1-dioxo-4-pyridin-3-ylsulfonyl-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 22276679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).