3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid

C12H18N2O4S — CID 63688590

IUPAC3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)19(17,18)14(4)10-6-5-8(11(15)16)7-9(10)13/h5-7H,13H2,1-4H3,(H,15,16)
InChIKeyYCJHWZOUYJWGOO-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.53
Rot. Bonds3

About 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid

3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid (PubChem CID 63688590) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid
PubChem CID63688590
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1N)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)19(17,18)14(4)10-6-5-8(11(15)16)7-9(10)13/h5-7H,13H2,1-4H3,(H,15,16)
InChIKeyYCJHWZOUYJWGOO-UHFFFAOYSA-N
XLogP1.53
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
CID 63191426
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[(2-methoxy-2-methylpropanoyl)-methylamino]benzoic acid
CID 103017875
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid (CID 63688590) is 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid is CN(c1ccc(C(=O)O)cc1N)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid?
The InChIKey is YCJHWZOUYJWGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)19(17,18)14(4)10-6-5-8(11(15)16)7-9(10)13/h5-7H,13H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid?
3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid is sourced from PubChem (CID 63688590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).