5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid

C16H14ClNO6S — CID 14796796

IUPAC5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid
SMILESO=C(O)C1Oc2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2O1
InChIInChI=1S/C16H14ClNO6S/c17-11-2-4-12(5-3-11)25(21,22)18-8-7-10-1-6-13-14(9-10)24-16(23-13)15(19)20/h1-6,9,16,18H,7-8H2,(H,19,20)
InChIKeyXVHFAYAMNBCJCH-UHFFFAOYSA-N
MW383.81 g/mol
LogP2.04
Rot. Bonds6

About 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid

5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid (PubChem CID 14796796) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid
PubChem CID14796796
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid
SMILESO=C(O)C1Oc2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2O1
InChIInChI=1S/C16H14ClNO6S/c17-11-2-4-12(5-3-11)25(21,22)18-8-7-10-1-6-13-14(9-10)24-16(23-13)15(19)20/h1-6,9,16,18H,7-8H2,(H,19,20)
InChIKeyXVHFAYAMNBCJCH-UHFFFAOYSA-N
XLogP2.04
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14476317
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid
CID 88510745
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(4-amino-3-iodophenyl)ethyl]-4-chlorobenzenesulfonamide
CID 18504968
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)benzenesulfonamide
CID 61380567
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-benzofuran-2-carboxylate
CID 14476291
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-benzofuran-2-carboxylic acid
CID 14476316

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid (CID 14796796) is 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid is O=C(O)C1Oc2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2O1.
What is the InChIKey of 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is XVHFAYAMNBCJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c17-11-2-4-12(5-3-11)25(21,22)18-8-7-10-1-6-13-14(9-10)24-16(23-13)15(19)20/h1-6,9,16,18H,7-8H2,(H,19,20).
What are the key properties of 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid?
5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 383.81 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 14796796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).