1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea

C17H18Cl2N4O4S — CID 46227063

IUPAC1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2N4O4S/c1-28(26,27)23-12-5-2-11(3-6-12)4-9-16(24)21-22-17(25)20-13-7-8-14(18)15(19)10-13/h2-3,5-8,10,23H,4,9H2,1H3,(H,21,24)(H2,20,22,25)
InChIKeyBRFSAHREHOBUQM-UHFFFAOYSA-N
MW445.33 g/mol
LogP3.15
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea

1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea (PubChem CID 46227063) has the molecular formula C17H18Cl2N4O4S and a molecular weight of 445.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea
PubChem CID46227063
Molecular FormulaC17H18Cl2N4O4S
Molecular Weight445.33 g/mol
Exact Mass444.04
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea
SMILESCS(=O)(=O)Nc1ccc(CCC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2N4O4S/c1-28(26,27)23-12-5-2-11(3-6-12)4-9-16(24)21-22-17(25)20-13-7-8-14(18)15(19)10-13/h2-3,5-8,10,23H,4,9H2,1H3,(H,21,24)(H2,20,22,25)
InChIKeyBRFSAHREHOBUQM-UHFFFAOYSA-N
XLogP3.15
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{[(3,4-dichlorophenyl)carbamoyl]amino}-4-sulfamoylbenzamide
CID 11177131
N-{[(3-chlorophenyl)amino]carbonylamino}-3-phenylpropanamide
CID 5238384
N-[3-(3,4-dichloroanilino)propyl]-3-[4-(methanesulfonamido)phenyl]propanamide
CID 46227072
N-(2-(3,4-Dichlorophenylamino)ethyl)-3-(4-(methylsulfonamido)phenyl)propanamide
CID 46227092
N-(3,4-dichlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 1581164
1-(3,4-Dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]thiourea
CID 46227018
2-benzoyl-2-tert-butyl-N-(3,4-dichlorophenyl)hydrazinecarboxamide
CID 989652
N-{[(3,4-Dichlorophenyl)carbamoyl]amino}benzamide
CID 772419
N-(4-chlorophenyl)-2-(3-phenylpropanoyl)hydrazinecarboxamide
CID 779720
2-(cyclohexylcarbonyl)-N-(3,4-dichlorophenyl)hydrazinecarboxamide
CID 841117
1-(3,4-Dichlorophenyl)-3-[(4-methylbenzoyl)amino]urea
CID 4564203
1-{4-[(5-Phenyl)pentanoylamino]benzoyl}-4-(3,4-dichlorophenyl)thiosemicarbazide
CID 10207939

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea (CID 46227063) is 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea is CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea?
The InChIKey is BRFSAHREHOBUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O4S/c1-28(26,27)23-12-5-2-11(3-6-12)4-9-16(24)21-22-17(25)20-13-7-8-14(18)15(19)10-13/h2-3,5-8,10,23H,4,9H2,1H3,(H,21,24)(H2,20,22,25).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea?
1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea has a molecular weight of 445.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-[4-(methanesulfonamido)phenyl]propanoylamino]urea is sourced from PubChem (CID 46227063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).