3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid

C19H22N2O5S — CID 119206826

IUPAC3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H22N2O5S/c1-14(2)21(12-11-18(22)23)19(24)15-7-6-8-16(13-15)20-27(25,26)17-9-4-3-5-10-17/h3-10,13-14,20H,11-12H2,1-2H3,(H,22,23)
InChIKeySSAVNIQZFQUMKC-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.81
Rot. Bonds8

About 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid

3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid (PubChem CID 119206826) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid
PubChem CID119206826
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H22N2O5S/c1-14(2)21(12-11-18(22)23)19(24)15-7-6-8-16(13-15)20-27(25,26)17-9-4-3-5-10-17/h3-10,13-14,20H,11-12H2,1-2H3,(H,22,23)
InChIKeySSAVNIQZFQUMKC-UHFFFAOYSA-N
XLogP2.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[propan-2-yl-[3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119207158
3-(benzenesulfonamido)-N,N-dipropylbenzamide
CID 30282516
3-(benzenesulfonamido)-N-(2-methoxyethyl)-N-(2-methylpropyl)benzamide
CID 32954431
3-(benzenesulfonamido)-N-(1-cyclopropylethyl)-N-methylbenzamide
CID 24658427
3-(benzenesulfonamido)-N-[2-(dimethylamino)-3-methylbutyl]benzamide
CID 24650130
3-(benzenesulfonamido)-N-[(3-chlorophenyl)methyl]-N-methylbenzamide
CID 24660209
3-(benzenesulfonamido)-N-[2-(dimethylamino)-2-oxoethyl]benzamide
CID 9305703
3-(benzenesulfonamido)-N-cyclohexyl-N-methylbenzamide
CID 27670732
N-benzyl-N-propan-2-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55909095
2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
CID 119211489
3-(benzenesulfonamido)-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 18137070
3-(benzenesulfonamido)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 38745291

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid (CID 119206826) is 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is SSAVNIQZFQUMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14(2)21(12-11-18(22)23)19(24)15-7-6-8-16(13-15)20-27(25,26)17-9-4-3-5-10-17/h3-10,13-14,20H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid?
3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119206826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).