2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid

C15H22N2O5S2 — CID 119241930

IUPAC2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C15H22N2O5S2/c1-11(2)9-17-24(21,22)13-5-3-12(4-6-13)15(20)16-7-8-23-10-14(18)19/h3-6,11,17H,7-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXXSHAZNIXJGEQB-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.17
Rot. Bonds10

About 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241930) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241930
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C15H22N2O5S2/c1-11(2)9-17-24(21,22)13-5-3-12(4-6-13)15(20)16-7-8-23-10-14(18)19/h3-6,11,17H,7-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXXSHAZNIXJGEQB-UHFFFAOYSA-N
XLogP1.17
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.17
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

N-(2-aminoethyl)-4-(2-methylpropylsulfamoyl)benzamide
CID 119384028
N-benzyl-4-(2-methylpropylsulfamoyl)benzamide
CID 109058915
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
CID 119359662
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
N-(2-amino-2-phenylethyl)-4-(2-methylpropylsulfamoyl)benzamide;hydrochloride
CID 119528684
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
(2S)-4-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119361067
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid (CID 119241930) is 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid is CC(C)CNS(=O)(=O)c1ccc(C(=O)NCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is XXSHAZNIXJGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-11(2)9-17-24(21,22)13-5-3-12(4-6-13)15(20)16-7-8-23-10-14(18)19/h3-6,11,17H,7-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 374.48 g/mol, XLogP of 1.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).