1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C16H16F3N3O4S — CID 38218632

IUPAC1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H16F3N3O4S/c1-22(10-11-5-7-13(8-6-11)26-16(17,18)19)15(23)21-12-3-2-4-14(9-12)27(20,24)25/h2-9H,10H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyLBTCQTXHGDIFTO-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.90
Rot. Bonds5

About 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 38218632) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID38218632
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H16F3N3O4S/c1-22(10-11-5-7-13(8-6-11)26-16(17,18)19)15(23)21-12-3-2-4-14(9-12)27(20,24)25/h2-9H,10H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyLBTCQTXHGDIFTO-UHFFFAOYSA-N
XLogP2.90
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
CID 55696852
1-methyl-1-(2-phenoxyethyl)-3-(3-sulfamoylphenyl)urea
CID 38147908
3-(2-methoxyphenyl)-1-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 55570707
2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
CID 43318577
1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
CID 72878411
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(3-sulfamoylphenyl)acetamide
CID 27652228
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide
CID 121369794
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 56540431

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 38218632) is 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is LBTCQTXHGDIFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-22(10-11-5-7-13(8-6-11)26-16(17,18)19)15(23)21-12-3-2-4-14(9-12)27(20,24)25/h2-9H,10H2,1H3,(H,21,23)(H2,20,24,25).
What are the key properties of 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 403.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 38218632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).