tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate

C25H23ClF2N2O6S — CID 23114587

IUPACtert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)OCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C25H23ClF2N2O6S/c1-25(2,3)36-24(32)30-23(31)35-14-15-4-11-21(29-13-15)22(19-12-17(27)7-10-20(19)28)37(33,34)18-8-5-16(26)6-9-18/h4-13,22H,14H2,1-3H3,(H,30,31,32)
InChIKeyFVVYNTUCJYOADS-UHFFFAOYSA-N
MW552.98 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate

tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate (PubChem CID 23114587) has the molecular formula C25H23ClF2N2O6S and a molecular weight of 552.98 g/mol. Its IUPAC name is tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate
PubChem CID23114587
Molecular FormulaC25H23ClF2N2O6S
Molecular Weight552.98 g/mol
Exact Mass552.09
IUPAC Nametert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)OCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C25H23ClF2N2O6S/c1-25(2,3)36-24(32)30-23(31)35-14-15-4-11-21(29-13-15)22(19-12-17(27)7-10-20(19)28)37(33,34)18-8-5-16(26)6-9-18/h4-13,22H,14H2,1-3H3,(H,30,31,32)
InChIKeyFVVYNTUCJYOADS-UHFFFAOYSA-N
XLogP5.74
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate (CID 23114587) is tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate is CC(C)(C)OC(=O)NC(=O)OCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate?
The InChIKey is FVVYNTUCJYOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O6S/c1-25(2,3)36-24(32)30-23(31)35-14-15-4-11-21(29-13-15)22(19-12-17(27)7-10-20(19)28)37(33,34)18-8-5-16(26)6-9-18/h4-13,22H,14H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate?
tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate has a molecular weight of 552.98 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methoxycarbonyl]carbamate is sourced from PubChem (CID 23114587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).