tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate

C26H29ClFN5O4S — CID 134306399

IUPACtert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1Cl
InChIInChI=1S/C26H29ClFN5O4S/c1-17-8-9-18(28)16-19(17)24-20(27)10-11-21(29-24)31-38(35,36)23-7-5-6-22(30-23)32-12-14-33(15-13-32)25(34)37-26(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,29,31)
InChIKeyCHNOLGYLIBSQBE-UHFFFAOYSA-N
MW562.07 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 134306399) has the molecular formula C26H29ClFN5O4S and a molecular weight of 562.07 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID134306399
Molecular FormulaC26H29ClFN5O4S
Molecular Weight562.07 g/mol
Exact Mass561.16
IUPAC Nametert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1Cl
InChIInChI=1S/C26H29ClFN5O4S/c1-17-8-9-18(28)16-19(17)24-20(27)10-11-21(29-24)31-38(35,36)23-7-5-6-22(30-23)32-12-14-33(15-13-32)25(34)37-26(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,29,31)
InChIKeyCHNOLGYLIBSQBE-UHFFFAOYSA-N
XLogP5.10
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134306526
(2R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 134306368
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134308381
(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 134308304
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
6-fluoro-N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344498
4-[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-oxopiperazine-1-carboxylic acid
CID 166706661
1-[6-[[5-chloro-6-(2-phenylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 155046808
6-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134308296
tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate
CID 142297272
N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-(3-oxopiperazin-1-yl)pyridine-2-sulfonamide
CID 134306410
1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol
CID 166716844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 134306399) is tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate is Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1Cl.
What is the InChIKey of tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CHNOLGYLIBSQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4S/c1-17-8-9-18(28)16-19(17)24-20(27)10-11-21(29-24)31-38(35,36)23-7-5-6-22(30-23)32-12-14-33(15-13-32)25(34)37-26(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 562.07 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134306399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).