2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate

C51H46N8O8S2 — CID 157342760

IUPAC2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)ncn1.O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)ncn1
InChIInChI=1S/C26H24N4O4S.C25H22N4O4S/c1-34-26(31)24(16-19-8-4-2-5-9-19)29-25-17-23(27-18-28-25)20-12-14-21(15-13-20)30-35(32,33)22-10-6-3-7-11-22;30-25(31)23(15-18-7-3-1-4-8-18)28-24-16-22(26-17-27-24)19-11-13-20(14-12-19)29-34(32,33)21-9-5-2-6-10-21/h2-15,17-18,24,30H,16H2,1H3,(H,27,28,29);1-14,16-17,23,29H,15H2,(H,30,31)(H,26,27,28)
InChIKeyBGPCRPOFCVYGNV-UHFFFAOYSA-N
MW963.11 g/mol
LogP8.19
Rot. Bonds18

About 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate

2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate (PubChem CID 157342760) has the molecular formula C51H46N8O8S2 and a molecular weight of 963.11 g/mol. Its IUPAC name is 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
PubChem CID157342760
Molecular FormulaC51H46N8O8S2
Molecular Weight963.11 g/mol
Exact Mass962.29
IUPAC Name2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)ncn1.O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)ncn1
InChIInChI=1S/C26H24N4O4S.C25H22N4O4S/c1-34-26(31)24(16-19-8-4-2-5-9-19)29-25-17-23(27-18-28-25)20-12-14-21(15-13-20)30-35(32,33)22-10-6-3-7-11-22;30-25(31)23(15-18-7-3-1-4-8-18)28-24-16-22(26-17-27-24)19-11-13-20(14-12-19)29-34(32,33)21-9-5-2-6-10-21/h2-15,17-18,24,30H,16H2,1H3,(H,27,28,29);1-14,16-17,23,29H,15H2,(H,30,31)(H,26,27,28)
InChIKeyBGPCRPOFCVYGNV-UHFFFAOYSA-N
XLogP8.19
TPSA231.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.11
LogP ≤ 58.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The IUPAC name of 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate (CID 157342760) is 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The canonical SMILES for 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)ncn1.O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)ncn1.
What is the InChIKey of 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The InChIKey is BGPCRPOFCVYGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S.C25H22N4O4S/c1-34-26(31)24(16-19-8-4-2-5-9-19)29-25-17-23(27-18-28-25)20-12-14-21(15-13-20)30-35(32,33)22-10-6-3-7-11-22;30-25(31)23(15-18-7-3-1-4-8-18)28-24-16-22(26-17-27-24)19-11-13-20(14-12-19)29-34(32,33)21-9-5-2-6-10-21/h2-15,17-18,24,30H,16H2,1H3,(H,27,28,29);1-14,16-17,23,29H,15H2,(H,30,31)(H,26,27,28).
What are the key properties of 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate has a molecular weight of 963.11 g/mol, XLogP of 8.19, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 157342760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).