(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate

C33H34FN5O5S — CID 173236743

IUPAC(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)Oc1ccc(F)cc1)c1cccc(N(CCCCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C33H34FN5O5S/c1-2-3-6-20-39(27-9-7-8-24(21-27)32(35)38-33(41)44-28-18-14-25(34)15-19-28)22-31(40)37-26-16-12-23(13-17-26)29-10-4-5-11-30(29)45(36,42)43/h4-5,7-19,21H,2-3,6,20,22H2,1H3,(H,37,40)(H2,35,38,41)(H2,36,42,43)
InChIKeyCDJIDKWIFXHKFD-UHFFFAOYSA-N
MW631.73 g/mol
LogP5.89
Rot. Bonds12

About (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate

(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate (PubChem CID 173236743) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
PubChem CID173236743
Molecular FormulaC33H34FN5O5S
Molecular Weight631.73 g/mol
Exact Mass631.23
IUPAC Name(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)Oc1ccc(F)cc1)c1cccc(N(CCCCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C33H34FN5O5S/c1-2-3-6-20-39(27-9-7-8-24(21-27)32(35)38-33(41)44-28-18-14-25(34)15-19-28)22-31(40)37-26-16-12-23(13-17-26)29-10-4-5-11-30(29)45(36,42)43/h4-5,7-19,21H,2-3,6,20,22H2,1H3,(H,37,40)(H2,35,38,41)(H2,36,42,43)
InChIKeyCDJIDKWIFXHKFD-UHFFFAOYSA-N
XLogP5.89
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate (CID 173236743) is (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)Oc1ccc(F)cc1)c1cccc(N(CCCCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
The InChIKey is CDJIDKWIFXHKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-2-3-6-20-39(27-9-7-8-24(21-27)32(35)38-33(41)44-28-18-14-25(34)15-19-28)22-31(40)37-26-16-12-23(13-17-26)29-10-4-5-11-30(29)45(36,42)43/h4-5,7-19,21H,2-3,6,20,22H2,1H3,(H,37,40)(H2,35,38,41)(H2,36,42,43).
What are the key properties of (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate has a molecular weight of 631.73 g/mol, XLogP of 5.89, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173236743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).