2-(tert-butylsulfonylamino)-4-chlorobenzoic acid

C11H14ClNO4S — CID 63688405

IUPAC2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
SMILESCC(C)(C)S(=O)(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)18(16,17)13-9-6-7(12)4-5-8(9)10(14)15/h4-6,13H,1-3H3,(H,14,15)
InChIKeyKIPOYFDIQOHQGQ-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.58
Rot. Bonds3

About 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid

2-(tert-butylsulfonylamino)-4-chlorobenzoic acid (PubChem CID 63688405) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
PubChem CID63688405
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
SMILESCC(C)(C)S(=O)(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)18(16,17)13-9-6-7(12)4-5-8(9)10(14)15/h4-6,13H,1-3H3,(H,14,15)
InChIKeyKIPOYFDIQOHQGQ-UHFFFAOYSA-N
XLogP2.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
4-chloro-2-(methylsulfamoylamino)benzoic acid
CID 114805243
2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
CID 113303117
2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 153282074
3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid
CID 63688592
4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 55180982
4-chloro-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 61457059
4-chloro-2-formamidobenzoic acid
CID 61146469
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
4-chloro-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]benzoic acid
CID 103099599
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-4-chlorobenzoic acid
CID 80577224
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid?
The IUPAC name of 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid (CID 63688405) is 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid?
The canonical SMILES for 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid is CC(C)(C)S(=O)(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid?
The InChIKey is KIPOYFDIQOHQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-11(2,3)18(16,17)13-9-6-7(12)4-5-8(9)10(14)15/h4-6,13H,1-3H3,(H,14,15).
What are the key properties of 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid?
2-(tert-butylsulfonylamino)-4-chlorobenzoic acid has a molecular weight of 291.76 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 63688405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).