2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide

C14H21BrN2O3S2 — CID 3533598

IUPAC2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide
SMILESCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O3S2/c1-17(22(19,20)14-9-8-12(15)21-14)10-13(18)16-11-6-4-2-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H,16,18)
InChIKeyDLIKIZDXTKHAMC-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.97
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide

2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide (PubChem CID 3533598) has the molecular formula C14H21BrN2O3S2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide
PubChem CID3533598
Molecular FormulaC14H21BrN2O3S2
Molecular Weight409.37 g/mol
Exact Mass408.02
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide
SMILESCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O3S2/c1-17(22(19,20)14-9-8-12(15)21-14)10-13(18)16-11-6-4-2-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H,16,18)
InChIKeyDLIKIZDXTKHAMC-UHFFFAOYSA-N
XLogP2.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.97
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-methylamino]-N-cycloheptylacetamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide (CID 3533598) is 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide is CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide?
The InChIKey is DLIKIZDXTKHAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S2/c1-17(22(19,20)14-9-8-12(15)21-14)10-13(18)16-11-6-4-2-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H,16,18).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide?
2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-cycloheptylacetamide has a molecular weight of 409.37 g/mol, XLogP of 2.97, 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-methylamino]-N-cycloheptylacetamide is sourced from PubChem (CID 3533598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).