1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

C14H22ClN3O3S — CID 51081782

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCC(NC(=O)NCCCN(C)S(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClN3O3S/c1-11(12-6-4-7-13(15)10-12)17-14(19)16-8-5-9-18(2)22(3,20)21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyYIIIUAMRQZKTAI-UHFFFAOYSA-N
MW347.87 g/mol
LogP1.98
Rot. Bonds7

About 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (PubChem CID 51081782) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
PubChem CID51081782
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCC(NC(=O)NCCCN(C)S(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClN3O3S/c1-11(12-6-4-7-13(15)10-12)17-14(19)16-8-5-9-18(2)22(3,20)21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyYIIIUAMRQZKTAI-UHFFFAOYSA-N
XLogP1.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lozilurea
CID 68907
1-Benzyl-3-[3-(methanesulfonamido)propyl]urea
CID 40012056
1-[1-(3-Chlorophenyl)ethyl]-3-cyclopentylurea
CID 42924600
1-[1-(4-Fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51079582
1-[1-(4-Chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51081800
N-[(2-chlorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 51083459
1-[1-(4-Chlorophenyl)cyclobutyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 53578347
1-[1-(4-Chlorophenyl)propan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
CID 72130556
N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylsulfamoyl)acetamide
CID 75424969
1-[3-(3-Chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea
CID 75533947
(3aR,8aR)-2-[(3-chlorophenyl)methyl]-1,1-dioxo-N-propan-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97440955
1-Tert-butyl-3-[(3-chlorophenyl)methyl]urea
CID 306598

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (CID 51081782) is 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is CC(NC(=O)NCCCN(C)S(C)(=O)=O)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The InChIKey is YIIIUAMRQZKTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3S/c1-11(12-6-4-7-13(15)10-12)17-14(19)16-8-5-9-18(2)22(3,20)21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea has a molecular weight of 347.87 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is sourced from PubChem (CID 51081782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).