1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea

C23H21Cl3N4O3S — CID 3650002

IUPAC1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C23H21Cl3N4O3S/c24-17-9-7-15(13-19(17)26)27-23(31)28-16-8-10-21(30-11-3-4-12-30)22(14-16)34(32,33)29-20-6-2-1-5-18(20)25/h1-2,5-10,13-14,29H,3-4,11-12H2,(H2,27,28,31)
InChIKeyOSXJCADMMVVQIF-UHFFFAOYSA-N
MW539.87 g/mol
LogP6.69
Rot. Bonds6

About 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea

1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 3650002) has the molecular formula C23H21Cl3N4O3S and a molecular weight of 539.87 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID3650002
Molecular FormulaC23H21Cl3N4O3S
Molecular Weight539.87 g/mol
Exact Mass538.04
IUPAC Name1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C23H21Cl3N4O3S/c24-17-9-7-15(13-19(17)26)27-23(31)28-16-8-10-21(30-11-3-4-12-30)22(14-16)34(32,33)29-20-6-2-1-5-18(20)25/h1-2,5-10,13-14,29H,3-4,11-12H2,(H2,27,28,31)
InChIKeyOSXJCADMMVVQIF-UHFFFAOYSA-N
XLogP6.69
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-Chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4331202
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187426
1-[3-[(2-Chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea
CID 3611470
1-(4-Chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea
CID 3650003
1-(3,4-Dichlorophenyl)-3-(4-(1,1-dioxidoisothiazolidin-2-yl)phenyl)urea
CID 30374619
1-(4-Chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 5034320
1-(3,5-Dichlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 178323791
1-(3,4-Dichlorophenyl)-3-(3-sulfamoylphenyl)urea
CID 10570487
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-piperidin-1-ylphenyl]-3-(4-fluorophenyl)urea
CID 4079411
1-[3-[(4-Chlorophenyl)sulfonylamino]propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42657265
3-(3,4-Dichlorophenyl)-1-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]urea
CID 42705425
3-(3,4-Dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
CID 42705928

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea (CID 3650002) is 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is OSXJCADMMVVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3S/c24-17-9-7-15(13-19(17)26)27-23(31)28-16-8-10-21(30-11-3-4-12-30)22(14-16)34(32,33)29-20-6-2-1-5-18(20)25/h1-2,5-10,13-14,29H,3-4,11-12H2,(H2,27,28,31).
What are the key properties of 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea?
1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 539.87 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 3650002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).