2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid

C14H20BrNO4S — CID 120660662

IUPAC2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-10(2)7-12(14(17)18)8-16-21(19,20)9-11-3-5-13(15)6-4-11/h3-6,10,12,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyCYVCCTXIVYRJAB-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.62
Rot. Bonds8

About 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid

2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660662) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660662
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-10(2)7-12(14(17)18)8-16-21(19,20)9-11-3-5-13(15)6-4-11/h3-6,10,12,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyCYVCCTXIVYRJAB-UHFFFAOYSA-N
XLogP2.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methylsulfonylamino]-N-(2-methylpropyl)acetamide
CID 21156556
1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide
CID 71916140
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid
CID 65220967
2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660620
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 167887981
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 106466045
2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660505
2-[[(2,5-difluoro-4-methylphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660381
2-[(4-bromophenyl)methylsulfonylamino]-N-(2-methoxyethyl)acetamide
CID 22301501

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid (CID 120660662) is 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNS(=O)(=O)Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is CYVCCTXIVYRJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-10(2)7-12(14(17)18)8-16-21(19,20)9-11-3-5-13(15)6-4-11/h3-6,10,12,16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid?
2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 378.29 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).