6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

C26H29F4N5O2S — CID 134306552

IUPAC6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(C)(C)C)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H29F4N5O2S/c1-17-18(7-5-8-20(17)27)24-19(26(28,29)30)11-12-21(31-24)33-38(36,37)23-10-6-9-22(32-23)34-13-15-35(16-14-34)25(2,3)4/h5-12H,13-16H2,1-4H3,(H,31,33)
InChIKeyBPVNJMRARTTXDS-UHFFFAOYSA-N
MW551.61 g/mol
LogP5.33
Rot. Bonds5

About 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (PubChem CID 134306552) has the molecular formula C26H29F4N5O2S and a molecular weight of 551.61 g/mol. Its IUPAC name is 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
PubChem CID134306552
Molecular FormulaC26H29F4N5O2S
Molecular Weight551.61 g/mol
Exact Mass551.20
IUPAC Name6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(C)(C)C)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C26H29F4N5O2S/c1-17-18(7-5-8-20(17)27)24-19(26(28,29)30)11-12-21(31-24)33-38(36,37)23-10-6-9-22(32-23)34-13-15-35(16-14-34)25(2,3)4/h5-12H,13-16H2,1-4H3,(H,31,33)
InChIKeyBPVNJMRARTTXDS-UHFFFAOYSA-N
XLogP5.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
CID 134308360
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344533
tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134306526
N-[6-(2-chlorophenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-piperazin-1-ylpyridine-2-sulfonamide;hydrochloride
CID 134306679
6-[(3R)-3-aminopyrrolidin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;hydrochloride
CID 134308318
ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
CID 154674773
(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
6-(7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134328863
2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid
CID 155046892
(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
2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 154674700
2-[(3R)-1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 155046836

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (CID 134306552) is 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The canonical SMILES for 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is Cc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(C)(C)C)CC3)n2)ccc1C(F)(F)F.
What is the InChIKey of 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The InChIKey is BPVNJMRARTTXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O2S/c1-17-18(7-5-8-20(17)27)24-19(26(28,29)30)11-12-21(31-24)33-38(36,37)23-10-6-9-22(32-23)34-13-15-35(16-14-34)25(2,3)4/h5-12H,13-16H2,1-4H3,(H,31,33).
What are the key properties of 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide has a molecular weight of 551.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylpiperazin-1-yl)-N-[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is sourced from PubChem (CID 134306552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).