2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid

C26H30ClN5O6S — CID 85327961

IUPAC2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(C4=NCCO4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H30ClN5O6S/c27-22-16-20(6-7-23(22)38-21-8-12-31(13-9-21)26-30-10-14-37-26)32(39(35,36)17-24(33)34)11-2-4-18-3-1-5-19(15-18)25(28)29/h1-7,15-16,21H,8-14,17H2,(H3,28,29)(H,33,34)
InChIKeyOGROEYSXBNIQSU-UHFFFAOYSA-N
MW576.08 g/mol
LogP2.79
Rot. Bonds10

About 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid

2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid (PubChem CID 85327961) has the molecular formula C26H30ClN5O6S and a molecular weight of 576.08 g/mol. Its IUPAC name is 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid
PubChem CID85327961
Molecular FormulaC26H30ClN5O6S
Molecular Weight576.08 g/mol
Exact Mass575.16
IUPAC Name2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(C4=NCCO4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H30ClN5O6S/c27-22-16-20(6-7-23(22)38-21-8-12-31(13-9-21)26-30-10-14-37-26)32(39(35,36)17-24(33)34)11-2-4-18-3-1-5-19(15-18)25(28)29/h1-7,15-16,21H,8-14,17H2,(H3,28,29)(H,33,34)
InChIKeyOGROEYSXBNIQSU-UHFFFAOYSA-N
XLogP2.79
TPSA158.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid (CID 85327961) is 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(C4=NCCO4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?
The InChIKey is OGROEYSXBNIQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O6S/c27-22-16-20(6-7-23(22)38-21-8-12-31(13-9-21)26-30-10-14-37-26)32(39(35,36)17-24(33)34)11-2-4-18-3-1-5-19(15-18)25(28)29/h1-7,15-16,21H,8-14,17H2,(H3,28,29)(H,33,34).
What are the key properties of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid?
2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 576.08 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-[1-(4,5-dihydro-1,3-oxazol-2-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 85327961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).