2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid

C13H20N2O4S — CID 106336801

IUPAC2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
SMILESCS(=O)(=O)NCCCNCc1ccccc1CC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-20(18,19)15-8-4-7-14-10-12-6-3-2-5-11(12)9-13(16)17/h2-3,5-6,14-15H,4,7-10H2,1H3,(H,16,17)
InChIKeyKVVKTTRTIAGPFQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.34
Rot. Bonds9

About 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid

2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid (PubChem CID 106336801) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
PubChem CID106336801
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
SMILESCS(=O)(=O)NCCCNCc1ccccc1CC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-20(18,19)15-8-4-7-14-10-12-6-3-2-5-11(12)9-13(16)17/h2-3,5-6,14-15H,4,7-10H2,1H3,(H,16,17)
InChIKeyKVVKTTRTIAGPFQ-UHFFFAOYSA-N
XLogP0.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611752
N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
CID 103616089
N-[2-[(2-ethylphenyl)methylamino]ethyl]methanesulfonamide
CID 62392443
N-[3-[(2-cyclopropylphenyl)methylamino]propyl]methanesulfonamide
CID 103739279
N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide
CID 106339634
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
4-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336425
4-fluoro-3-[[3-(methanesulfonamido)propylamino]methyl]benzamide
CID 106336500
N-[3-[(2-chloro-6-hydroxyphenyl)methylamino]propyl]methanesulfonamide
CID 113235534
2-[4-(methanesulfonamido)butylamino]acetic acid
CID 169025259
N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide
CID 103707668
N-[3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]propyl]methanesulfonamide
CID 113231668

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid (CID 106336801) is 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid is CS(=O)(=O)NCCCNCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid?
The InChIKey is KVVKTTRTIAGPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-20(18,19)15-8-4-7-14-10-12-6-3-2-5-11(12)9-13(16)17/h2-3,5-6,14-15H,4,7-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid?
2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 106336801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).