2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide

C13H18BrClN2O3S — CID 106545297

IUPAC2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
SMILESCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H18BrClN2O3S/c1-13(2,3)16-12(18)8-17(4)21(19,20)9-5-6-11(15)10(14)7-9/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyPZEQYRTVEOJWQQ-UHFFFAOYSA-N
MW397.72 g/mol
LogP2.64
Rot. Bonds4

About 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide

2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide (PubChem CID 106545297) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
PubChem CID106545297
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
SMILESCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H18BrClN2O3S/c1-13(2,3)16-12(18)8-17(4)21(19,20)9-5-6-11(15)10(14)7-9/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyPZEQYRTVEOJWQQ-UHFFFAOYSA-N
XLogP2.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetamide
CID 37499853
2-[(3-amino-4-methylphenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 61125788
2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 65207012
N-tert-butyl-2-[methyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 9189054
N-tert-butyl-2-[2,3-dihydro-1H-inden-5-ylsulfonyl(methyl)amino]acetamide
CID 9189120
N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3608419
N-tert-butyl-2-[methyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]acetamide
CID 60960044
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
N-tert-butyl-2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 9189126
3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid
CID 106605247
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 43374804
3-bromo-4-chloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 106545645

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide (CID 106545297) is 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide is CN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
The InChIKey is PZEQYRTVEOJWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/c1-13(2,3)16-12(18)8-17(4)21(19,20)9-5-6-11(15)10(14)7-9/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide has a molecular weight of 397.72 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide is sourced from PubChem (CID 106545297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).