2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid

C15H16N2O6S — CID 68818458

IUPAC2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid
SMILESNc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
InChIInChI=1S/C15H16N2O6S/c16-11-5-7-13(10-4-2-1-3-9(10)11)24(22,23)17-12(15(20)21)6-8-14(18)19/h1-5,7,12,17H,6,8,16H2,(H,18,19)(H,20,21)
InChIKeyXKJQIEKXGZPYDY-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.02
Rot. Bonds7

About 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid

2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid (PubChem CID 68818458) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid
PubChem CID68818458
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid
SMILESNc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
InChIInChI=1S/C15H16N2O6S/c16-11-5-7-13(10-4-2-1-3-9(10)11)24(22,23)17-12(15(20)21)6-8-14(18)19/h1-5,7,12,17H,6,8,16H2,(H,18,19)(H,20,21)
InChIKeyXKJQIEKXGZPYDY-UHFFFAOYSA-N
XLogP1.02
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminonaphthalen-1-yl)sulfonylamino]-4-methylpentanoic acid
CID 68798786
(2S)-2-[(2-cyanophenyl)sulfonylamino]pentanedioic acid
CID 61143430
(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144131
(2S)-2-(dibenzofuran-2-ylsulfonylamino)pentanedioic acid
CID 54105476
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 101017269
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine
CID 69427822
2-[[2-[(4-aminonaphthalen-1-yl)sulfonylamino]acetyl]amino]acetic acid
CID 67920315
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
4-amino-N-hexan-2-ylnaphthalene-1-sulfonamide
CID 115944465

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid (CID 68818458) is 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid is Nc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12.
What is the InChIKey of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The InChIKey is XKJQIEKXGZPYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c16-11-5-7-13(10-4-2-1-3-9(10)11)24(22,23)17-12(15(20)21)6-8-14(18)19/h1-5,7,12,17H,6,8,16H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid?
2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid has a molecular weight of 352.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminonaphthalen-1-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 68818458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).