4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid

C32H35NO4S — CID 11555547

IUPAC4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H35NO4S/c1-2-3-4-5-10-23-33(38(36,37)30-22-21-26-11-6-7-13-29(26)24-30)31-14-9-8-12-27(31)18-15-25-16-19-28(20-17-25)32(34)35/h6-9,11-14,16-17,19-22,24H,2-5,10,15,18,23H2,1H3,(H,34,35)
InChIKeyMXOIICFFZDREHA-UHFFFAOYSA-N
MW529.70 g/mol
LogP7.49
Rot. Bonds13

About 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid

4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid (PubChem CID 11555547) has the molecular formula C32H35NO4S and a molecular weight of 529.70 g/mol. Its IUPAC name is 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
PubChem CID11555547
Molecular FormulaC32H35NO4S
Molecular Weight529.70 g/mol
Exact Mass529.23
IUPAC Name4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
SMILESCCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H35NO4S/c1-2-3-4-5-10-23-33(38(36,37)30-22-21-26-11-6-7-13-29(26)24-30)31-14-9-8-12-27(31)18-15-25-16-19-28(20-17-25)32(34)35/h6-9,11-14,16-17,19-22,24H,2-5,10,15,18,23H2,1H3,(H,34,35)
InChIKeyMXOIICFFZDREHA-UHFFFAOYSA-N
XLogP7.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid (CID 11555547) is 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid is CCCCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
The InChIKey is MXOIICFFZDREHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4S/c1-2-3-4-5-10-23-33(38(36,37)30-22-21-26-11-6-7-13-29(26)24-30)31-14-9-8-12-27(31)18-15-25-16-19-28(20-17-25)32(34)35/h6-9,11-14,16-17,19-22,24H,2-5,10,15,18,23H2,1H3,(H,34,35).
What are the key properties of 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid?
4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid has a molecular weight of 529.70 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[heptyl(naphthalen-2-ylsulfonyl)amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 11555547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).