1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C18H16F3N3O3S2 — CID 162082379

IUPAC1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=C/C(=C\S)c1ccc(S(N)(=O)=O)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3S2/c1-2-11(10-28)15-7-6-14(29(22,26)27)9-16(15)24-17(25)23-13-5-3-4-12(8-13)18(19,20)21/h2-10,28H,1H2,(H2,22,26,27)(H2,23,24,25)/b11-10+
InChIKeyZCMVCPWDQHIYPL-ZHACJKMWSA-N
MW443.47 g/mol
LogP4.45
Rot. Bonds5

About 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162082379) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162082379
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC Name1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=C/C(=C\S)c1ccc(S(N)(=O)=O)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3S2/c1-2-11(10-28)15-7-6-14(29(22,26)27)9-16(15)24-17(25)23-13-5-3-4-12(8-13)18(19,20)21/h2-10,28H,1H2,(H2,22,26,27)(H2,23,24,25)/b11-10+
InChIKeyZCMVCPWDQHIYPL-ZHACJKMWSA-N
XLogP4.45
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 163431618
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
2,4-difluoro-N-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264564

Frequently Asked Questions

What is the IUPAC name of 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162082379) is 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is C=C/C(=C\S)c1ccc(S(N)(=O)=O)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZCMVCPWDQHIYPL-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c1-2-11(10-28)15-7-6-14(29(22,26)27)9-16(15)24-17(25)23-13-5-3-4-12(8-13)18(19,20)21/h2-10,28H,1H2,(H2,22,26,27)(H2,23,24,25)/b11-10+.
What are the key properties of 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 443.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162082379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).