1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea

C27H23ClN2O4S — CID 164609977

IUPAC1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN2O4S/c28-23-11-17-26(18-12-23)35(32,33)30(19-21-7-3-1-4-8-21)27(31)29-24-13-15-25(16-14-24)34-20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,29,31)
InChIKeyLLDBCMFLQIOWQM-UHFFFAOYSA-N
MW507.01 g/mol
LogP6.34
Rot. Bonds8

About 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea

1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea (PubChem CID 164609977) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea
PubChem CID164609977
Molecular FormulaC27H23ClN2O4S
Molecular Weight507.01 g/mol
Exact Mass506.11
IUPAC Name1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN2O4S/c28-23-11-17-26(18-12-23)35(32,33)30(19-21-7-3-1-4-8-21)27(31)29-24-13-15-25(16-14-24)34-20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,29,31)
InChIKeyLLDBCMFLQIOWQM-UHFFFAOYSA-N
XLogP6.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea (CID 164609977) is 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea is O=C(Nc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is LLDBCMFLQIOWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c28-23-11-17-26(18-12-23)35(32,33)30(19-21-7-3-1-4-8-21)27(31)29-24-13-15-25(16-14-24)34-20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,29,31).
What are the key properties of 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea?
1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 507.01 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 164609977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).