2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide

C17H22BrN3O3S2 — CID 55830901

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
SMILESCN(C)C(CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccsc1
InChIInChI=1S/C17H22BrN3O3S2/c1-20(2)16(13-8-9-25-12-13)10-19-17(22)11-21(3)26(23,24)15-6-4-14(18)5-7-15/h4-9,12,16H,10-11H2,1-3H3,(H,19,22)
InChIKeyOUJXPCJYCIXQQD-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.55
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide (PubChem CID 55830901) has the molecular formula C17H22BrN3O3S2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
PubChem CID55830901
Molecular FormulaC17H22BrN3O3S2
Molecular Weight460.42 g/mol
Exact Mass459.03
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
SMILESCN(C)C(CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccsc1
InChIInChI=1S/C17H22BrN3O3S2/c1-20(2)16(13-8-9-25-12-13)10-19-17(22)11-21(3)26(23,24)15-6-4-14(18)5-7-15/h4-9,12,16H,10-11H2,1-3H3,(H,19,22)
InChIKeyOUJXPCJYCIXQQD-UHFFFAOYSA-N
XLogP2.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(diethylamino)-2-thiophen-3-ylethyl]acetamide
CID 60510794
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,3-diphenylpropanamide
CID 32631467
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43078004
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797738
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 51864935
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 26714215
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43891555
2-[(4-bromophenyl)methylsulfonyl]-N-[2-(diethylamino)-2-thiophen-3-ylethyl]acetamide
CID 112827263
2-(4-bromo-2-fluorophenoxy)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
CID 43060685

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide (CID 55830901) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide is CN(C)C(CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccsc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide?
The InChIKey is OUJXPCJYCIXQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3S2/c1-20(2)16(13-8-9-25-12-13)10-19-17(22)11-21(3)26(23,24)15-6-4-14(18)5-7-15/h4-9,12,16H,10-11H2,1-3H3,(H,19,22).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide has a molecular weight of 460.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide is sourced from PubChem (CID 55830901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).