1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea

C18H22ClN5O3S — CID 166177338

IUPAC1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea
SMILESO=C(NCC1CNNC1)Nc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H22ClN5O3S/c19-17-4-2-1-3-14(17)12-28(26,27)24-16-7-5-15(6-8-16)23-18(25)20-9-13-10-21-22-11-13/h1-8,13,21-22,24H,9-12H2,(H2,20,23,25)
InChIKeyVNEUGKXCTAKZLS-UHFFFAOYSA-N
MW423.93 g/mol
LogP2.13
Rot. Bonds7

About 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea

1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea (PubChem CID 166177338) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea
PubChem CID166177338
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea
SMILESO=C(NCC1CNNC1)Nc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H22ClN5O3S/c19-17-4-2-1-3-14(17)12-28(26,27)24-16-7-5-15(6-8-16)23-18(25)20-9-13-10-21-22-11-13/h1-8,13,21-22,24H,9-12H2,(H2,20,23,25)
InChIKeyVNEUGKXCTAKZLS-UHFFFAOYSA-N
XLogP2.13
TPSA111.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea (CID 166177338) is 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea is O=C(NCC1CNNC1)Nc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The InChIKey is VNEUGKXCTAKZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c19-17-4-2-1-3-14(17)12-28(26,27)24-16-7-5-15(6-8-16)23-18(25)20-9-13-10-21-22-11-13/h1-8,13,21-22,24H,9-12H2,(H2,20,23,25).
What are the key properties of 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea has a molecular weight of 423.93 g/mol, XLogP of 2.13, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylsulfonylamino]phenyl]-3-(pyrazolidin-4-ylmethyl)urea is sourced from PubChem (CID 166177338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).