1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea

C21H29N3O5S — CID 51957682

IUPAC1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
SMILESCCOc1ccccc1CN(C[C@H](C)O)C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H29N3O5S/c1-4-29-20-8-6-5-7-18(20)14-24(13-15(2)25)21(26)23-16(3)17-9-11-19(12-10-17)30(22,27)28/h5-12,15-16,25H,4,13-14H2,1-3H3,(H,23,26)(H2,22,27,28)/t15-,16-/m0/s1
InChIKeyYZLLXDPCTGLGDQ-HOTGVXAUSA-N
MW435.55 g/mol
LogP2.39
Rot. Bonds9

About 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea

1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 51957682) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
PubChem CID51957682
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
SMILESCCOc1ccccc1CN(C[C@H](C)O)C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H29N3O5S/c1-4-29-20-8-6-5-7-18(20)14-24(13-15(2)25)21(26)23-16(3)17-9-11-19(12-10-17)30(22,27)28/h5-12,15-16,25H,4,13-14H2,1-3H3,(H,23,26)(H2,22,27,28)/t15-,16-/m0/s1
InChIKeyYZLLXDPCTGLGDQ-HOTGVXAUSA-N
XLogP2.39
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-diethyl-3-[(1R)-1-(4-sulfamoylphenyl)ethyl]urea
CID 129375380
[2-oxo-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 2-ethoxybenzoate
CID 9197483
(2R)-2-[benzyl(methyl)amino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
CID 32727461
1-(2-ethoxyphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 86987230
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 2-(2-methoxyphenyl)acetate
CID 9336979
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]-2-methylpropanoate
CID 60966567
[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] 2-(4-ethoxyphenyl)acetate
CID 16564974
2-(2-chlorophenyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 27758673
(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
CID 92930759
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1,1-diethyl-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 112729478
3-amino-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43702371

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea (CID 51957682) is 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea is CCOc1ccccc1CN(C[C@H](C)O)C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is YZLLXDPCTGLGDQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-4-29-20-8-6-5-7-18(20)14-24(13-15(2)25)21(26)23-16(3)17-9-11-19(12-10-17)30(22,27)28/h5-12,15-16,25H,4,13-14H2,1-3H3,(H,23,26)(H2,22,27,28)/t15-,16-/m0/s1.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea?
1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 435.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-hydroxypropyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 51957682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).