2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide

C12H19BrN2O3S2 — CID 40680174

IUPAC2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide
SMILESCCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H19BrN2O3S2/c1-5-15(8-10(16)14-12(2,3)4)20(17,18)11-7-6-9(13)19-11/h6-7H,5,8H2,1-4H3,(H,14,16)
InChIKeySXIHRYGZWBRGCS-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.44
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide

2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide (PubChem CID 40680174) has the molecular formula C12H19BrN2O3S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide
PubChem CID40680174
Molecular FormulaC12H19BrN2O3S2
Molecular Weight383.33 g/mol
Exact Mass382.00
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide
SMILESCCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H19BrN2O3S2/c1-5-15(8-10(16)14-12(2,3)4)20(17,18)11-7-6-9(13)19-11/h6-7H,5,8H2,1-4H3,(H,14,16)
InChIKeySXIHRYGZWBRGCS-UHFFFAOYSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide (CID 40680174) is 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide is CCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide?
The InChIKey is SXIHRYGZWBRGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S2/c1-5-15(8-10(16)14-12(2,3)4)20(17,18)11-7-6-9(13)19-11/h6-7H,5,8H2,1-4H3,(H,14,16).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide?
2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide has a molecular weight of 383.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-tert-butylacetamide is sourced from PubChem (CID 40680174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).