3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid

C25H21NO4S — CID 68689484

IUPAC3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C25H21NO4S/c27-25(28)22-10-5-6-18(16-22)12-13-20-8-3-4-11-24(20)26-31(29,30)23-15-14-19-7-1-2-9-21(19)17-23/h1-11,14-17,26H,12-13H2,(H,27,28)
InChIKeyPQKXSRIGMFYJTR-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.12
Rot. Bonds7

About 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid

3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid (PubChem CID 68689484) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
PubChem CID68689484
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C25H21NO4S/c27-25(28)22-10-5-6-18(16-22)12-13-20-8-3-4-11-24(20)26-31(29,30)23-15-14-19-7-1-2-9-21(19)17-23/h1-11,14-17,26H,12-13H2,(H,27,28)
InChIKeyPQKXSRIGMFYJTR-UHFFFAOYSA-N
XLogP5.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Oxobenzoxazinyl naphthalene sulfoanilide
CID 82379
2-((2-Naphthalenylsulfonyl)amino)benzoic acid
CID 4798771
2-[(Phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102685
2-[(4-Fluorobenzene)sulfonamido]naphthalene-1-carboxylic acid
CID 10427648
Anthranilic Acid Sulfonamide, 11a
CID 11573782
1-Naphthalenecarboxylic acid, 2-[(phenylsulfonyl)amino]-
CID 11723962
2-[(4-Fluorobenzene)sulfonamido]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
CID 23647759
2-[(4-Fluorobenzene)sulfonamido]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 23647760
(8S)-2-[(4-fluorobenzene)sulfonamido]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 23647761
2-{[(Naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 122623097
Cp-778875
CID 11532289
2-Benzenesulfonamido-5-propylbenzoic acid
CID 10018850

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid (CID 68689484) is 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid is O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?
The InChIKey is PQKXSRIGMFYJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c27-25(28)22-10-5-6-18(16-22)12-13-20-8-3-4-11-24(20)26-31(29,30)23-15-14-19-7-1-2-9-21(19)17-23/h1-11,14-17,26H,12-13H2,(H,27,28).
What are the key properties of 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?
3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid has a molecular weight of 431.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68689484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).