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

C16H16F3N3O4S — CID 51944392

IUPAC1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-10(11-2-8-14(9-3-11)27(20,24)25)21-15(23)22-12-4-6-13(7-5-12)26-16(17,18)19/h2-10H,1H3,(H2,20,24,25)(H2,21,22,23)/t10-/m0/s1
InChIKeyFYCRQTMTBOPVAW-JTQLQIEISA-N
MW403.38 g/mol
LogP3.12
Rot. Bonds5

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

1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 51944392) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID51944392
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-10(11-2-8-14(9-3-11)27(20,24)25)21-15(23)22-12-4-6-13(7-5-12)26-16(17,18)19/h2-10H,1H3,(H2,20,24,25)(H2,21,22,23)/t10-/m0/s1
InChIKeyFYCRQTMTBOPVAW-JTQLQIEISA-N
XLogP3.12
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(3-chloro-4-methylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 24612359
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
1-(3-chloro-4-methoxyphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696466
1-propan-2-yl-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
CID 25362862
1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
2,2,2-trifluoroethyl N-[(1S)-1-(4-sulfamoylphenyl)ethyl]carbamate
CID 94033199
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 60543342

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 51944392) is 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is C[C@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FYCRQTMTBOPVAW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-10(11-2-8-14(9-3-11)27(20,24)25)21-15(23)22-12-4-6-13(7-5-12)26-16(17,18)19/h2-10H,1H3,(H2,20,24,25)(H2,21,22,23)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 403.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 51944392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).