1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

C17H15F3N4O4S — CID 146125475

IUPAC1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
SMILESO=C(NCCNS(=O)(=O)c1ccccc1)Nc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H15F3N4O4S/c18-17(19,20)15-24-13-10-11(6-7-14(13)28-15)23-16(25)21-8-9-22-29(26,27)12-4-2-1-3-5-12/h1-7,10,22H,8-9H2,(H2,21,23,25)
InChIKeyRVCTWZOXMMIRPR-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (PubChem CID 146125475) has the molecular formula C17H15F3N4O4S and a molecular weight of 428.39 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
PubChem CID146125475
Molecular FormulaC17H15F3N4O4S
Molecular Weight428.39 g/mol
Exact Mass428.08
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
SMILESO=C(NCCNS(=O)(=O)c1ccccc1)Nc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C17H15F3N4O4S/c18-17(19,20)15-24-13-10-11(6-7-14(13)28-15)23-16(25)21-8-9-22-29(26,27)12-4-2-1-3-5-12/h1-7,10,22H,8-9H2,(H2,21,23,25)
InChIKeyRVCTWZOXMMIRPR-UHFFFAOYSA-N
XLogP2.95
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 97317824
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 46424556
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-chlorophenyl)sulfonylamino]propanamide
CID 55637009
1-(5-hydroxypentan-2-yl)-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 75494987
7-amino-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]heptanamide
CID 119748980
1-amino-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119748977
cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065416
(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide
CID 119303399
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 26715751
N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-2-carboxamide
CID 119303401
4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
CID 122075730
N-[4-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]phenyl]acetamide
CID 39343485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (CID 146125475) is 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is O=C(NCCNS(=O)(=O)c1ccccc1)Nc1ccc2oc(C(F)(F)F)nc2c1.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The InChIKey is RVCTWZOXMMIRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S/c18-17(19,20)15-24-13-10-11(6-7-14(13)28-15)23-16(25)21-8-9-22-29(26,27)12-4-2-1-3-5-12/h1-7,10,22H,8-9H2,(H2,21,23,25).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea has a molecular weight of 428.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is sourced from PubChem (CID 146125475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).