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

C23H22Cl2N4O3S — CID 3650003

IUPAC1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C23H22Cl2N4O3S/c24-16-7-9-17(10-8-16)26-23(30)27-18-11-12-21(29-13-3-4-14-29)22(15-18)33(31,32)28-20-6-2-1-5-19(20)25/h1-2,5-12,15,28H,3-4,13-14H2,(H2,26,27,30)
InChIKeyJTMQGPLGCCHGPD-UHFFFAOYSA-N
MW505.43 g/mol
LogP6.04
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea (PubChem CID 3650003) has the molecular formula C23H22Cl2N4O3S and a molecular weight of 505.43 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea
PubChem CID3650003
Molecular FormulaC23H22Cl2N4O3S
Molecular Weight505.43 g/mol
Exact Mass504.08
IUPAC Name1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C23H22Cl2N4O3S/c24-16-7-9-17(10-8-16)26-23(30)27-18-11-12-21(29-13-3-4-14-29)22(15-18)33(31,32)28-20-6-2-1-5-19(20)25/h1-2,5-12,15,28H,3-4,13-14H2,(H2,26,27,30)
InChIKeyJTMQGPLGCCHGPD-UHFFFAOYSA-N
XLogP6.04
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea (CID 3650003) is 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea?
The InChIKey is JTMQGPLGCCHGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S/c24-16-7-9-17(10-8-16)26-23(30)27-18-11-12-21(29-13-3-4-14-29)22(15-18)33(31,32)28-20-6-2-1-5-19(20)25/h1-2,5-12,15,28H,3-4,13-14H2,(H2,26,27,30).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea?
1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea has a molecular weight of 505.43 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[(2-chlorophenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]urea is sourced from PubChem (CID 3650003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).