tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid

C26H26ClF2N3O5S — CID 67101168

IUPACtert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1)C(=O)O
InChIInChI=1S/C26H26ClF2N3O5S/c1-26(2,3)32(25(34)35)13-12-30-24(33)16-4-11-22(31-15-16)23(20-14-18(28)7-10-21(20)29)38(36,37)19-8-5-17(27)6-9-19/h4-11,14-15,23H,12-13H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyMUNJGIIRPZUADE-UHFFFAOYSA-N
MW566.03 g/mol
LogP5.08
Rot. Bonds8

About tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid

tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid (PubChem CID 67101168) has the molecular formula C26H26ClF2N3O5S and a molecular weight of 566.03 g/mol. Its IUPAC name is tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid
PubChem CID67101168
Molecular FormulaC26H26ClF2N3O5S
Molecular Weight566.03 g/mol
Exact Mass565.12
IUPAC Nametert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1)C(=O)O
InChIInChI=1S/C26H26ClF2N3O5S/c1-26(2,3)32(25(34)35)13-12-30-24(33)16-4-11-22(31-15-16)23(20-14-18(28)7-10-21(20)29)38(36,37)19-8-5-17(27)6-9-19/h4-11,14-15,23H,12-13H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyMUNJGIIRPZUADE-UHFFFAOYSA-N
XLogP5.08
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.03
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid (CID 67101168) is tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid is CC(C)(C)N(CCNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1)C(=O)O.
What is the InChIKey of tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid?
The InChIKey is MUNJGIIRPZUADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N3O5S/c1-26(2,3)32(25(34)35)13-12-30-24(33)16-4-11-22(31-15-16)23(20-14-18(28)7-10-21(20)29)38(36,37)19-8-5-17(27)6-9-19/h4-11,14-15,23H,12-13H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid?
tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid has a molecular weight of 566.03 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 67101168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).