propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate

C21H25F2NO4S — CID 154539353

IUPACpropyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate
SMILESCCCOC(=O)NCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25F2NO4S/c1-3-13-28-21(25)24-12-4-5-20(18-14-16(22)8-11-19(18)23)29(26,27)17-9-6-15(2)7-10-17/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,24,25)
InChIKeyUBNWTAPHRCTUMO-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.70
Rot. Bonds9

About propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate

propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate (PubChem CID 154539353) has the molecular formula C21H25F2NO4S and a molecular weight of 425.50 g/mol. Its IUPAC name is propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate.

Molecular Properties

Compound Namepropyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate
PubChem CID154539353
Molecular FormulaC21H25F2NO4S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Namepropyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate
SMILESCCCOC(=O)NCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25F2NO4S/c1-3-13-28-21(25)24-12-4-5-20(18-14-16(22)8-11-19(18)23)29(26,27)17-9-6-15(2)7-10-17/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,24,25)
InChIKeyUBNWTAPHRCTUMO-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate
CID 89262916
2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
CID 58150321
1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750863
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028766
[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl] pyridine-2-carboxylate
CID 141068504
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629

Frequently Asked Questions

What is the IUPAC name of propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate?
The IUPAC name of propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate (CID 154539353) is propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate.
What is the SMILES notation for propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate?
The canonical SMILES for propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate is CCCOC(=O)NCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate?
The InChIKey is UBNWTAPHRCTUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO4S/c1-3-13-28-21(25)24-12-4-5-20(18-14-16(22)8-11-19(18)23)29(26,27)17-9-6-15(2)7-10-17/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,24,25).
What are the key properties of propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate?
propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate has a molecular weight of 425.50 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate is sourced from PubChem (CID 154539353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).