3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid

C27H27N3O5S — CID 137351412

IUPAC3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccccc1NC(=O)c1ccc(NC2=CCCCN2)cc1
InChIInChI=1S/C27H27N3O5S/c31-26(32)18-24(19-8-2-1-3-9-19)36(34,35)23-11-5-4-10-22(23)30-27(33)20-13-15-21(16-14-20)29-25-12-6-7-17-28-25/h1-5,8-16,24,28-29H,6-7,17-18H2,(H,30,33)(H,31,32)
InChIKeyNVEQRQGQJZWEAA-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.57
Rot. Bonds9

About 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid

3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid (PubChem CID 137351412) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
PubChem CID137351412
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)S(=O)(=O)c1ccccc1NC(=O)c1ccc(NC2=CCCCN2)cc1
InChIInChI=1S/C27H27N3O5S/c31-26(32)18-24(19-8-2-1-3-9-19)36(34,35)23-11-5-4-10-22(23)30-27(33)20-13-15-21(16-14-20)29-25-12-6-7-17-28-25/h1-5,8-16,24,28-29H,6-7,17-18H2,(H,30,33)(H,31,32)
InChIKeyNVEQRQGQJZWEAA-UHFFFAOYSA-N
XLogP4.57
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid (CID 137351412) is 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid is O=C(O)CC(c1ccccc1)S(=O)(=O)c1ccccc1NC(=O)c1ccc(NC2=CCCCN2)cc1.
What is the InChIKey of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
The InChIKey is NVEQRQGQJZWEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c31-26(32)18-24(19-8-2-1-3-9-19)36(34,35)23-11-5-4-10-22(23)30-27(33)20-13-15-21(16-14-20)29-25-12-6-7-17-28-25/h1-5,8-16,24,28-29H,6-7,17-18H2,(H,30,33)(H,31,32).
What are the key properties of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid?
3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid has a molecular weight of 505.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 137351412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).