2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide

C16H23BrN2O3S — CID 1233552

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide
SMILESCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3S/c1-19(23(21,22)15-10-8-13(17)9-11-15)12-16(20)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,20)
InChIKeyWABSUZRKMBRAGJ-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.91
Rot. Bonds5

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide (PubChem CID 1233552) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide
PubChem CID1233552
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide
SMILESCN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O3S/c1-19(23(21,22)15-10-8-13(17)9-11-15)12-16(20)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,20)
InChIKeyWABSUZRKMBRAGJ-UHFFFAOYSA-N
XLogP2.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide (CID 1233552) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide is CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide?
The InChIKey is WABSUZRKMBRAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-19(23(21,22)15-10-8-13(17)9-11-15)12-16(20)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,20).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide has a molecular weight of 403.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide is sourced from PubChem (CID 1233552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).