2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid

C13H18N2O5S2 — CID 119184470

IUPAC2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H18N2O5S2/c1-9(13(17)18)21-11-6-4-3-5-10(11)12(16)14-7-8-15-22(2,19)20/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyUGYDDFWPCPZGQM-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.53
Rot. Bonds8

About 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119184470) has the molecular formula C13H18N2O5S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119184470
Molecular FormulaC13H18N2O5S2
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Name2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H18N2O5S2/c1-9(13(17)18)21-11-6-4-3-5-10(11)12(16)14-7-8-15-22(2,19)20/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyUGYDDFWPCPZGQM-UHFFFAOYSA-N
XLogP0.53
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183491
2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119179433
3-[2-(methanesulfonamido)ethylcarbamoyl]naphthalene-2-carboxylic acid
CID 113083556
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183072
N-[2-(methanesulfonamido)ethyl]-2-[2-(methylamino)ethyl]benzamide
CID 104547460
2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-[2-(1-methylcyclopropyl)ethyl]benzamide
CID 124854776
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119954391
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119184470) is 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)NCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is UGYDDFWPCPZGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S2/c1-9(13(17)18)21-11-6-4-3-5-10(11)12(16)14-7-8-15-22(2,19)20/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 346.43 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119184470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).