2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide

C13H19BrN2O3S — CID 3695243

IUPAC2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H19BrN2O3S/c1-13(2,3)11(12(17)15-4)16-20(18,19)10-7-5-9(14)6-8-10/h5-8,11,16H,1-4H3,(H,15,17)
InChIKeyXCBSGAGPIUDPSL-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.89
Rot. Bonds4

About 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide

2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide (PubChem CID 3695243) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide
PubChem CID3695243
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H19BrN2O3S/c1-13(2,3)11(12(17)15-4)16-20(18,19)10-7-5-9(14)6-8-10/h5-8,11,16H,1-4H3,(H,15,17)
InChIKeyXCBSGAGPIUDPSL-UHFFFAOYSA-N
XLogP1.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide (CID 3695243) is 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide is CNC(=O)C(NS(=O)(=O)c1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide?
The InChIKey is XCBSGAGPIUDPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-13(2,3)11(12(17)15-4)16-20(18,19)10-7-5-9(14)6-8-10/h5-8,11,16H,1-4H3,(H,15,17).
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide?
2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide has a molecular weight of 363.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 3695243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).