3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid

C17H20N2O4S — CID 24825508

IUPAC3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H20N2O4S/c1-24(22,23)19-16-4-2-3-14(11-16)12-18-15-8-5-13(6-9-15)7-10-17(20)21/h2-6,8-9,11,18-19H,7,10,12H2,1H3,(H,20,21)
InChIKeyBKWPLPOBVTZXQN-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.69
Rot. Bonds8

About 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid

3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid (PubChem CID 24825508) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid
PubChem CID24825508
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H20N2O4S/c1-24(22,23)19-16-4-2-3-14(11-16)12-18-15-8-5-13(6-9-15)7-10-17(20)21/h2-6,8-9,11,18-19H,7,10,12H2,1H3,(H,20,21)
InChIKeyBKWPLPOBVTZXQN-UHFFFAOYSA-N
XLogP2.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid (CID 24825508) is 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid is CS(=O)(=O)Nc1cccc(CNc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is BKWPLPOBVTZXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-24(22,23)19-16-4-2-3-14(11-16)12-18-15-8-5-13(6-9-15)7-10-17(20)21/h2-6,8-9,11,18-19H,7,10,12H2,1H3,(H,20,21).
What are the key properties of 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).