N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide

C23H22ClN3O5S — CID 42997955

IUPACN-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H22ClN3O5S/c1-16(32-20-12-10-19(24)11-13-20)22(28)26-27-23(29)18-8-5-9-21(14-18)33(30,31)25-15-17-6-3-2-4-7-17/h2-14,16,25H,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyMABTWMQKBBXMRG-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.05
Rot. Bonds8

About N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide

N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide (PubChem CID 42997955) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
PubChem CID42997955
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC NameN-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H22ClN3O5S/c1-16(32-20-12-10-19(24)11-13-20)22(28)26-27-23(29)18-8-5-9-21(14-18)33(30,31)25-15-17-6-3-2-4-7-17/h2-14,16,25H,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyMABTWMQKBBXMRG-UHFFFAOYSA-N
XLogP3.05
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
3-[[2-(benzimidazol-1-yl)propanoylamino]carbamoyl]-N-benzylbenzenesulfonamide
CID 46429587
N-(4-methoxyphenyl)-3-[[2-(4-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 46462711
N-benzyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 27690215
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid
CID 6734153
N-[4-(benzylsulfamoyl)phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 4953685
N-benzyl-3-[[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 4790967
N-(3-aminobutyl)-3-(benzylsulfamoyl)benzamide;hydrochloride
CID 119497312
1-phenylethyl 3-(benzylsulfamoyl)benzoate
CID 16520938
N-[4-(benzylsulfamoyl)phenyl]-2-(4-phenylphenoxy)propanamide
CID 4951794

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide (CID 42997955) is N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide is CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
The InChIKey is MABTWMQKBBXMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-16(32-20-12-10-19(24)11-13-20)22(28)26-27-23(29)18-8-5-9-21(14-18)33(30,31)25-15-17-6-3-2-4-7-17/h2-14,16,25H,15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide has a molecular weight of 487.97 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 42997955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).