3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid

C24H21N5O5S — CID 22268602

IUPAC3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)S(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ncc[nH]2)cc1
InChIInChI=1S/C24H21N5O5S/c30-22(31)14-21(17-4-3-11-25-15-17)35(33,34)20-6-2-1-5-19(20)29-23(32)16-7-9-18(10-8-16)28-24-26-12-13-27-24/h1-13,15,21H,14H2,(H,29,32)(H,30,31)(H2,26,27,28)
InChIKeyDZVMRFVMGUIXTM-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.79
Rot. Bonds9

About 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid

3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid (PubChem CID 22268602) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
PubChem CID22268602
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cccnc1)S(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ncc[nH]2)cc1
InChIInChI=1S/C24H21N5O5S/c30-22(31)14-21(17-4-3-11-25-15-17)35(33,34)20-6-2-1-5-19(20)29-23(32)16-7-9-18(10-8-16)28-24-26-12-13-27-24/h1-13,15,21H,14H2,(H,29,32)(H,30,31)(H2,26,27,28)
InChIKeyDZVMRFVMGUIXTM-UHFFFAOYSA-N
XLogP3.79
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 22268467
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268403
3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351412
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10182975
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268393
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-pyridin-3-ylpropanoic acid
CID 22268569
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10165219
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]benzamide
CID 9153361
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]pyridine-4-carboxamide
CID 9153775
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9155547
3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 137351317

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid (CID 22268602) is 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid is O=C(O)CC(c1cccnc1)S(=O)(=O)c1ccccc1NC(=O)c1ccc(Nc2ncc[nH]2)cc1.
What is the InChIKey of 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is DZVMRFVMGUIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c30-22(31)14-21(17-4-3-11-25-15-17)35(33,34)20-6-2-1-5-19(20)29-23(32)16-7-9-18(10-8-16)28-24-26-12-13-27-24/h1-13,15,21H,14H2,(H,29,32)(H,30,31)(H2,26,27,28).
What are the key properties of 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid?
3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 491.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22268602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).