tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate

C23H28ClF2NO4S2 — CID 89262916

IUPACtert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate
SMILESCSN(CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClF2NO4S2/c1-23(2,3)31-22(28)27(32-4)14-6-5-7-21(19-15-17(25)10-13-20(19)26)33(29,30)18-11-8-16(24)9-12-18/h8-13,15,21H,5-7,14H2,1-4H3
InChIKeyVMFFRYNWMQPZDO-UHFFFAOYSA-N
MW520.06 g/mol
LogP6.82
Rot. Bonds9

About tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate

tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate (PubChem CID 89262916) has the molecular formula C23H28ClF2NO4S2 and a molecular weight of 520.06 g/mol. Its IUPAC name is tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate
PubChem CID89262916
Molecular FormulaC23H28ClF2NO4S2
Molecular Weight520.06 g/mol
Exact Mass519.11
IUPAC Nametert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate
SMILESCSN(CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClF2NO4S2/c1-23(2,3)31-22(28)27(32-4)14-6-5-7-21(19-15-17(25)10-13-20(19)26)33(29,30)18-11-8-16(24)9-12-18/h8-13,15,21H,5-7,14H2,1-4H3
InChIKeyVMFFRYNWMQPZDO-UHFFFAOYSA-N
XLogP6.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.06
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[tert-butyl(diphenyl)-λ4-sulfanyl]oxyethyl]-N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]carbamate
CID 59750723
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
CID 59750733
tert-butyl-[2-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]sulfanylethoxy]-diphenyl-λ4-sulfane
CID 59750802
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028766
1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate
CID 154539353
1-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyrrole
CID 59750748
tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid
CID 91018614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate?
The IUPAC name of tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate (CID 89262916) is tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate?
The canonical SMILES for tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate is CSN(CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate?
The InChIKey is VMFFRYNWMQPZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2NO4S2/c1-23(2,3)31-22(28)27(32-4)14-6-5-7-21(19-15-17(25)10-13-20(19)26)33(29,30)18-11-8-16(24)9-12-18/h8-13,15,21H,5-7,14H2,1-4H3.
What are the key properties of tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate?
tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate has a molecular weight of 520.06 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-chlorophenyl)sulfonyl-5-(2,5-difluorophenyl)pentyl]-N-methylsulfanylcarbamate is sourced from PubChem (CID 89262916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).