1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea

C17H21N3O5S — CID 47065590

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea
SMILESCOc1ccc(C(C)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OC
InChIInChI=1S/C17H21N3O5S/c1-11(12-7-8-15(24-2)16(9-12)25-3)19-17(21)20-13-5-4-6-14(10-13)26(18,22)23/h4-11H,1-3H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyVOXBYIWVBHFXAG-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.23
Rot. Bonds6

About 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea (PubChem CID 47065590) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea
PubChem CID47065590
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea
SMILESCOc1ccc(C(C)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OC
InChIInChI=1S/C17H21N3O5S/c1-11(12-7-8-15(24-2)16(9-12)25-3)19-17(21)20-13-5-4-6-14(10-13)26(18,22)23/h4-11H,1-3H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyVOXBYIWVBHFXAG-UHFFFAOYSA-N
XLogP2.23
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696466
(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366210
(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211
dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate
CID 166627768
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-5-yl)urea
CID 95312253
3-(benzenesulfonamido)-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 132611720
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
(2S)-2-(2-methoxy-5-methylanilino)-N-(3-sulfamoylphenyl)propanamide
CID 25355632
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)propanamide
CID 8978446
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
3,5-dimethoxy-4-methyl-N-(3-sulfamoylphenyl)benzamide
CID 4241240

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea (CID 47065590) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea is COc1ccc(C(C)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea?
The InChIKey is VOXBYIWVBHFXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11(12-7-8-15(24-2)16(9-12)25-3)19-17(21)20-13-5-4-6-14(10-13)26(18,22)23/h4-11H,1-3H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 379.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 47065590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).