3-(1-phenylpropylamino)-2-sulfobenzoic acid

C16H17NO5S — CID 56614931

IUPAC3-(1-phenylpropylamino)-2-sulfobenzoic acid
SMILESCCC(Nc1cccc(C(=O)O)c1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-13(11-7-4-3-5-8-11)17-14-10-6-9-12(16(18)19)15(14)23(20,21)22/h3-10,13,17H,2H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyBHMCDDVEHDBJAE-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.19
Rot. Bonds6

About 3-(1-phenylpropylamino)-2-sulfobenzoic acid

3-(1-phenylpropylamino)-2-sulfobenzoic acid (PubChem CID 56614931) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-(1-phenylpropylamino)-2-sulfobenzoic acid.

Molecular Properties

Compound Name3-(1-phenylpropylamino)-2-sulfobenzoic acid
PubChem CID56614931
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-(1-phenylpropylamino)-2-sulfobenzoic acid
SMILESCCC(Nc1cccc(C(=O)O)c1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-13(11-7-4-3-5-8-11)17-14-10-6-9-12(16(18)19)15(14)23(20,21)22/h3-10,13,17H,2H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyBHMCDDVEHDBJAE-UHFFFAOYSA-N
XLogP3.19
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1-phenylpropylamino)benzamide
CID 115545839
3-amino-2-(1-phenylpropylamino)benzoic acid
CID 115934821
ethyl 2-(1-phenylpropylamino)benzoate
CID 43322187
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105
2-[(2-methoxy-1-phenylethyl)amino]benzoic acid
CID 103463586
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid
CID 163938649
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-chloro-N-(1-phenylpropyl)aniline
CID 43105652
2-(1-hydroxypropylamino)benzoic acid
CID 19907036

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpropylamino)-2-sulfobenzoic acid?
The IUPAC name of 3-(1-phenylpropylamino)-2-sulfobenzoic acid (CID 56614931) is 3-(1-phenylpropylamino)-2-sulfobenzoic acid.
What is the SMILES notation for 3-(1-phenylpropylamino)-2-sulfobenzoic acid?
The canonical SMILES for 3-(1-phenylpropylamino)-2-sulfobenzoic acid is CCC(Nc1cccc(C(=O)O)c1S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 3-(1-phenylpropylamino)-2-sulfobenzoic acid?
The InChIKey is BHMCDDVEHDBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-2-13(11-7-4-3-5-8-11)17-14-10-6-9-12(16(18)19)15(14)23(20,21)22/h3-10,13,17H,2H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of 3-(1-phenylpropylamino)-2-sulfobenzoic acid?
3-(1-phenylpropylamino)-2-sulfobenzoic acid has a molecular weight of 335.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpropylamino)-2-sulfobenzoic acid is sourced from PubChem (CID 56614931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).