1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C12H16F3N3O3S — CID 94117936

IUPAC1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H16F3N3O3S/c1-8(18(2)11(19)17-7-12(13,14)15)9-3-5-10(6-4-9)22(16,20)21/h3-6,8H,7H2,1-2H3,(H,17,19)(H2,16,20,21)/t8-/m0/s1
InChIKeyIURLNKCPZJOWON-QMMMGPOBSA-N
MW339.34 g/mol
LogP1.60
Rot. Bonds4

About 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 94117936) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID94117936
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H16F3N3O3S/c1-8(18(2)11(19)17-7-12(13,14)15)9-3-5-10(6-4-9)22(16,20)21/h3-6,8H,7H2,1-2H3,(H,17,19)(H2,16,20,21)/t8-/m0/s1
InChIKeyIURLNKCPZJOWON-QMMMGPOBSA-N
XLogP1.60
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,3-diphenylpropyl)-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 43074821
1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46699399
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 42957502
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 47141179
4-iodo-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 42919716
3-ethyl-1-methyl-1-[1-(3-sulfamoylphenyl)ethyl]urea
CID 86807582
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635530
2,4-difluoro-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635547
3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55743219
3,5-dimethoxy-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 51253856
N,3-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiophene-2-carboxamide
CID 34734892

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 94117936) is 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IURLNKCPZJOWON-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-8(18(2)11(19)17-7-12(13,14)15)9-3-5-10(6-4-9)22(16,20)21/h3-6,8H,7H2,1-2H3,(H,17,19)(H2,16,20,21)/t8-/m0/s1.
What are the key properties of 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 339.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 94117936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).