2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C12H17BrN2O6S3 — CID 22277148

IUPAC2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)NO)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C12H17BrN2O6S3/c1-23(18,19)15-5-4-12(8-11(16)14-17,24(20,21)7-6-15)9-2-3-10(13)22-9/h2-3,17H,4-8H2,1H3,(H,14,16)
InChIKeyUBLROVCLULTQFN-UHFFFAOYSA-N
MW461.38 g/mol
LogP0.68
Rot. Bonds4

About 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 22277148) has the molecular formula C12H17BrN2O6S3 and a molecular weight of 461.38 g/mol. Its IUPAC name is 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID22277148
Molecular FormulaC12H17BrN2O6S3
Molecular Weight461.38 g/mol
Exact Mass459.94
IUPAC Name2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)NO)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C12H17BrN2O6S3/c1-23(18,19)15-5-4-12(8-11(16)14-17,24(20,21)7-6-15)9-2-3-10(13)22-9/h2-3,17H,4-8H2,1H3,(H,14,16)
InChIKeyUBLROVCLULTQFN-UHFFFAOYSA-N
XLogP0.68
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 22277148) is 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is CS(=O)(=O)N1CCC(CC(=O)NO)(c2ccc(Br)s2)S(=O)(=O)CC1.
What is the InChIKey of 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is UBLROVCLULTQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O6S3/c1-23(18,19)15-5-4-12(8-11(16)14-17,24(20,21)7-6-15)9-2-3-10(13)22-9/h2-3,17H,4-8H2,1H3,(H,14,16).
What are the key properties of 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 461.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-bromothiophen-2-yl)-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 22277148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).