1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea

C18H22ClN3O4S — CID 36506005

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)NCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClN3O4S/c1-14-2-8-17(9-3-14)27(24,25)22-11-10-20-18(23)21-12-13-26-16-6-4-15(19)5-7-16/h2-9,22H,10-13H2,1H3,(H2,20,21,23)
InChIKeyBBVSHRHEULCKBS-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.30
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea

1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea (PubChem CID 36506005) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
PubChem CID36506005
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)NCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClN3O4S/c1-14-2-8-17(9-3-14)27(24,25)22-11-10-20-18(23)21-12-13-26-16-6-4-15(19)5-7-16/h2-9,22H,10-13H2,1H3,(H2,20,21,23)
InChIKeyBBVSHRHEULCKBS-UHFFFAOYSA-N
XLogP2.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-4-(4-methylphenoxy)butanamide
CID 108572895
N-[2-(4-chlorophenoxy)ethyl]-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 24548368
N-[2-(4-chlorophenoxy)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 31336412
N-[2-(4-chlorophenoxy)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 34190671
3-[(4-chlorophenyl)sulfonylamino]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 24660216
1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36962696
N-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 9171522
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
N-[4-[2-(4-methylphenoxy)ethylsulfamoyl]phenyl]acetamide
CID 2604521
4-chloro-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]benzamide
CID 31829485
1-ethyl-3-[2-(4-methylphenoxy)ethyl]urea
CID 47103272
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]-2-(4-methylphenoxy)acetamide
CID 108574488

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea (CID 36506005) is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea is Cc1ccc(S(=O)(=O)NCCNC(=O)NCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
The InChIKey is BBVSHRHEULCKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-14-2-8-17(9-3-14)27(24,25)22-11-10-20-18(23)21-12-13-26-16-6-4-15(19)5-7-16/h2-9,22H,10-13H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea?
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea has a molecular weight of 411.91 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 36506005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).