1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea

C21H27N3O5S — CID 55696713

IUPAC1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
SMILESCc1ccc(OCCN(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H27N3O5S/c1-17-6-8-19(9-7-17)29-15-10-23(2)21(25)22-18-4-3-5-20(16-18)30(26,27)24-11-13-28-14-12-24/h3-9,16H,10-15H2,1-2H3,(H,22,25)
InChIKeyJGOUTHVWJPGSQB-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.56
Rot. Bonds7

About 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea

1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea (PubChem CID 55696713) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
PubChem CID55696713
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
SMILESCc1ccc(OCCN(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H27N3O5S/c1-17-6-8-19(9-7-17)29-15-10-23(2)21(25)22-18-4-3-5-20(16-18)30(26,27)24-11-13-28-14-12-24/h3-9,16H,10-15H2,1-2H3,(H,22,25)
InChIKeyJGOUTHVWJPGSQB-UHFFFAOYSA-N
XLogP2.56
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 55697871
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 42998392
(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26994510
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 42969863
(2S)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 40918682
2-(4-tert-butylphenoxy)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 17070440
N-methyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]-2-phenoxyethanamine
CID 18093981
N'-[4-(4-methylphenoxy)butanoyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24642809
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420
N-(3-methylphenyl)-2-(3-morpholin-4-ylsulfonylanilino)acetamide
CID 7409947
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 55315274
N-(3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 17070441

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
The IUPAC name of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea (CID 55696713) is 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
The canonical SMILES for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea is Cc1ccc(OCCN(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
The InChIKey is JGOUTHVWJPGSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-17-6-8-19(9-7-17)29-15-10-23(2)21(25)22-18-4-3-5-20(16-18)30(26,27)24-11-13-28-14-12-24/h3-9,16H,10-15H2,1-2H3,(H,22,25).
What are the key properties of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea?
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea has a molecular weight of 433.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea is sourced from PubChem (CID 55696713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).