2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid

C21H17N5O4S — CID 146601001

IUPAC2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)ccc1-n1cnnn1
InChIInChI=1S/C21H17N5O4S/c1-14-11-17(8-10-20(14)26-13-22-24-25-26)31(29,30)23-19-12-16(7-9-18(19)21(27)28)15-5-3-2-4-6-15/h2-13,23H,1H3,(H,27,28)
InChIKeyDIGNIORMGXVOAM-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.14
Rot. Bonds6

About 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid

2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid (PubChem CID 146601001) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid
PubChem CID146601001
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)ccc1-n1cnnn1
InChIInChI=1S/C21H17N5O4S/c1-14-11-17(8-10-20(14)26-13-22-24-25-26)31(29,30)23-19-12-16(7-9-18(19)21(27)28)15-5-3-2-4-6-15/h2-13,23H,1H3,(H,27,28)
InChIKeyDIGNIORMGXVOAM-UHFFFAOYSA-N
XLogP3.14
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid?
The IUPAC name of 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid (CID 146601001) is 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid is Cc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)ccc1-n1cnnn1.
What is the InChIKey of 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid?
The InChIKey is DIGNIORMGXVOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-14-11-17(8-10-20(14)26-13-22-24-25-26)31(29,30)23-19-12-16(7-9-18(19)21(27)28)15-5-3-2-4-6-15/h2-13,23H,1H3,(H,27,28).
What are the key properties of 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid?
2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid has a molecular weight of 435.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylamino]-4-phenylbenzoic acid is sourced from PubChem (CID 146601001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).