2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid

C12H18N2O4S — CID 113421766

IUPAC2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid
SMILESCC(C)(C)NS(=O)(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)14-19(17,18)13-10-6-4-5-9(7-10)8-11(15)16/h4-7,13-14H,8H2,1-3H3,(H,15,16)
InChIKeySFSQVXPSOBTFJZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.36
Rot. Bonds5

About 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid

2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid (PubChem CID 113421766) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid
PubChem CID113421766
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid
SMILESCC(C)(C)NS(=O)(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)14-19(17,18)13-10-6-4-5-9(7-10)8-11(15)16/h4-7,13-14H,8H2,1-3H3,(H,15,16)
InChIKeySFSQVXPSOBTFJZ-UHFFFAOYSA-N
XLogP1.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(tert-butylsulfamoylamino)phenyl]ethanone
CID 113421750
2-[3-[(2-hydroxyphenyl)sulfonylamino]phenyl]acetic acid
CID 23061993
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
3-bromo-N-(tert-butylsulfamoyl)aniline
CID 104516899
2-[3-(cyclohexylsulfonylamino)phenyl]acetic acid
CID 65345488
2-[3-[(5-methylfuran-2-yl)sulfonylamino]phenyl]acetic acid
CID 155946485
2-(3-hydrazinylphenyl)acetic acid
CID 57090948
2-[3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]phenyl]acetic acid
CID 65345578
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetic acid
CID 119350188
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]acetic acid
CID 65345395
2-[3-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]phenyl]acetic acid
CID 65345444

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid (CID 113421766) is 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid is CC(C)(C)NS(=O)(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid?
The InChIKey is SFSQVXPSOBTFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)14-19(17,18)13-10-6-4-5-9(7-10)8-11(15)16/h4-7,13-14H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid?
2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid has a molecular weight of 286.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid is sourced from PubChem (CID 113421766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).