3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid

C26H33N3O4S — CID 122587402

IUPAC3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
SMILESCCCN(c1ccc(C(CC)CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C26H33N3O4S/c1-3-13-29(23-11-14-34(32,33)15-12-23)25-10-7-21(20(4-2)17-26(30)31)16-24(25)28-22-8-5-19(18-27)6-9-22/h5-10,16,20,23,28H,3-4,11-15,17H2,1-2H3,(H,30,31)
InChIKeyKHHPYXJLOVKEKO-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.06
Rot. Bonds10

About 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid

3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid (PubChem CID 122587402) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
PubChem CID122587402
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
SMILESCCCN(c1ccc(C(CC)CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C26H33N3O4S/c1-3-13-29(23-11-14-34(32,33)15-12-23)25-10-7-21(20(4-2)17-26(30)31)16-24(25)28-22-8-5-19(18-27)6-9-22/h5-10,16,20,23,28H,3-4,11-15,17H2,1-2H3,(H,30,31)
InChIKeyKHHPYXJLOVKEKO-UHFFFAOYSA-N
XLogP5.06
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
CID 130297697
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587431
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
CID 122586273
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
CID 122587755

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid?
The IUPAC name of 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid (CID 122587402) is 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid is CCCN(c1ccc(C(CC)CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid?
The InChIKey is KHHPYXJLOVKEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-3-13-29(23-11-14-34(32,33)15-12-23)25-10-7-21(20(4-2)17-26(30)31)16-24(25)28-22-8-5-19(18-27)6-9-22/h5-10,16,20,23,28H,3-4,11-15,17H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid?
3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid has a molecular weight of 483.63 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid is sourced from PubChem (CID 122587402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).