2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid

C14H18BrNO4S — CID 1233801

IUPAC2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid
SMILESO=C(O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c15-11-6-8-13(9-7-11)21(19,20)16(10-14(17)18)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,17,18)
InChIKeyPADWQPLEIDPROO-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.86
Rot. Bonds5

About 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid

2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid (PubChem CID 1233801) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid
PubChem CID1233801
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid
SMILESO=C(O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c15-11-6-8-13(9-7-11)21(19,20)16(10-14(17)18)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,17,18)
InChIKeyPADWQPLEIDPROO-UHFFFAOYSA-N
XLogP2.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid (CID 1233801) is 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid is O=C(O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid?
The InChIKey is PADWQPLEIDPROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c15-11-6-8-13(9-7-11)21(19,20)16(10-14(17)18)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid?
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid has a molecular weight of 376.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetic acid is sourced from PubChem (CID 1233801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).