3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid

C26H31FN4O4S — CID 163242670

IUPAC3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(CC[C@H](N)CC(C)C)c1F
InChIInChI=1S/C26H31FN4O4S/c1-15(2)13-19(28)11-12-21-23(27)24(22-16(3)7-5-8-17(22)4)30-26(29-21)31-36(34,35)20-10-6-9-18(14-20)25(32)33/h5-10,14-15,19H,11-13,28H2,1-4H3,(H,32,33)(H,29,30,31)/t19-/m0/s1
InChIKeyBBNLYOSGJQENKN-IBGZPJMESA-N
MW514.62 g/mol
LogP4.70
Rot. Bonds10

About 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163242670) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163242670
Molecular FormulaC26H31FN4O4S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(CC[C@H](N)CC(C)C)c1F
InChIInChI=1S/C26H31FN4O4S/c1-15(2)13-19(28)11-12-21-23(27)24(22-16(3)7-5-8-17(22)4)30-26(29-21)31-36(34,35)20-10-6-9-18(14-20)25(32)33/h5-10,14-15,19H,11-13,28H2,1-4H3,(H,32,33)(H,29,30,31)/t19-/m0/s1
InChIKeyBBNLYOSGJQENKN-IBGZPJMESA-N
XLogP4.70
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163242670) is 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(CC[C@H](N)CC(C)C)c1F.
What is the InChIKey of 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is BBNLYOSGJQENKN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-15(2)13-19(28)11-12-21-23(27)24(22-16(3)7-5-8-17(22)4)30-26(29-21)31-36(34,35)20-10-6-9-18(14-20)25(32)33/h5-10,14-15,19H,11-13,28H2,1-4H3,(H,32,33)(H,29,30,31)/t19-/m0/s1.
What are the key properties of 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3S)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163242670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).