2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid

C12H16ClNO4S — CID 3702839

IUPAC2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid
SMILESCCCCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-2-3-8-14(9-12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyMDNXXBBJTNIEFO-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.22
Rot. Bonds7

About 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid

2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid (PubChem CID 3702839) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid
PubChem CID3702839
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid
SMILESCCCCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-2-3-8-14(9-12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyMDNXXBBJTNIEFO-UHFFFAOYSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid (CID 3702839) is 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid is CCCCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid?
The InChIKey is MDNXXBBJTNIEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-2-3-8-14(9-12(15)16)19(17,18)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid?
2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid has a molecular weight of 305.78 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(4-chlorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 3702839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).