2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

C27H21N3O4S — CID 44605022

IUPAC2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C27H21N3O4S/c31-27(32)25-10-3-4-11-26(25)29-35(33,34)24-9-5-8-22(15-24)23-16-28-30(18-23)17-19-12-13-20-6-1-2-7-21(20)14-19/h1-16,18,29H,17H2,(H,31,32)
InChIKeyFFLPENZMNFDZSO-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.25
Rot. Bonds7

About 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 44605022) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID44605022
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C27H21N3O4S/c31-27(32)25-10-3-4-11-26(25)29-35(33,34)24-9-5-8-22(15-24)23-16-28-30(18-23)17-19-12-13-20-6-1-2-7-21(20)14-19/h1-16,18,29H,17H2,(H,31,32)
InChIKeyFFLPENZMNFDZSO-UHFFFAOYSA-N
XLogP5.25
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (CID 44605022) is 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1.
What is the InChIKey of 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is FFLPENZMNFDZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c31-27(32)25-10-3-4-11-26(25)29-35(33,34)24-9-5-8-22(15-24)23-16-28-30(18-23)17-19-12-13-20-6-1-2-7-21(20)14-19/h1-16,18,29H,17H2,(H,31,32).
What are the key properties of 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44605022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).