2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid

C14H18N2O4S — CID 106831548

IUPAC2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H18N2O4S/c1-4-11(3)16(9-14(17)18)21(19,20)13-6-5-12(8-15)10(2)7-13/h5-7,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyWCAFIEQZIZEOMQ-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.74
Rot. Bonds6

About 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid

2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid (PubChem CID 106831548) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
PubChem CID106831548
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H18N2O4S/c1-4-11(3)16(9-14(17)18)21(19,20)13-6-5-12(8-15)10(2)7-13/h5-7,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyWCAFIEQZIZEOMQ-UHFFFAOYSA-N
XLogP1.74
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
4-cyano-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106833094
4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 106919760
2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid
CID 60828140
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 60828470
4-cyano-N,3-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106833012
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid
CID 81319438
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid (CID 106831548) is 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is WCAFIEQZIZEOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-11(3)16(9-14(17)18)21(19,20)13-6-5-12(8-15)10(2)7-13/h5-7,11H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid?
2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 106831548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).