2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid

C29H28N2O5S — CID 135896122

IUPAC2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CS(=O)(=O)c2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O5S/c1-2-3-13-26-25(28(32)31-27(30-26)19-37(35,36)22-9-5-4-6-10-22)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)29(33)34/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyHPTYBENNFJBYON-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.04
Rot. Bonds10

About 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid

2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (PubChem CID 135896122) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
PubChem CID135896122
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CS(=O)(=O)c2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O5S/c1-2-3-13-26-25(28(32)31-27(30-26)19-37(35,36)22-9-5-4-6-10-22)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)29(33)34/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyHPTYBENNFJBYON-UHFFFAOYSA-N
XLogP5.04
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (CID 135896122) is 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CS(=O)(=O)c2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The InChIKey is HPTYBENNFJBYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-2-3-13-26-25(28(32)31-27(30-26)19-37(35,36)22-9-5-4-6-10-22)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)29(33)34/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid has a molecular weight of 516.62 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(benzenesulfonylmethyl)-4-butyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 135896122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).