2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid

C23H18ClN3O4S — CID 44604807

IUPAC2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H18ClN3O4S/c24-20-10-5-11-21(22(20)23(28)29)26-32(30,31)19-9-4-8-17(12-19)18-13-25-27(15-18)14-16-6-2-1-3-7-16/h1-13,15,26H,14H2,(H,28,29)
InChIKeyXQTCQKKJWMOCPW-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.75
Rot. Bonds7

About 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid

2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid (PubChem CID 44604807) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid
PubChem CID44604807
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H18ClN3O4S/c24-20-10-5-11-21(22(20)23(28)29)26-32(30,31)19-9-4-8-17(12-19)18-13-25-27(15-18)14-16-6-2-1-3-7-16/h1-13,15,26H,14H2,(H,28,29)
InChIKeyXQTCQKKJWMOCPW-UHFFFAOYSA-N
XLogP4.75
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid?
The IUPAC name of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid (CID 44604807) is 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid.
What is the SMILES notation for 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid?
The canonical SMILES for 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid is O=C(O)c1c(Cl)cccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid?
The InChIKey is XQTCQKKJWMOCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c24-20-10-5-11-21(22(20)23(28)29)26-32(30,31)19-9-4-8-17(12-19)18-13-25-27(15-18)14-16-6-2-1-3-7-16/h1-13,15,26H,14H2,(H,28,29).
What are the key properties of 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid?
2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid has a molecular weight of 467.93 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-benzylpyrazol-4-yl)phenyl]sulfonylamino]-6-chlorobenzoic acid is sourced from PubChem (CID 44604807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).