2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

C12H16ClNO4S — CID 5081152

IUPAC2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-9(2)7-14(8-12(15)16)19(17,18)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyNSQFSKFOSIGYAV-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.07
Rot. Bonds6

About 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (PubChem CID 5081152) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
PubChem CID5081152
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-9(2)7-14(8-12(15)16)19(17,18)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyNSQFSKFOSIGYAV-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (CID 5081152) is 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is NSQFSKFOSIGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-9(2)7-14(8-12(15)16)19(17,18)11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 305.78 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 5081152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).