N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide

C26H24F3N7O2S — CID 131709566

IUPACN-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(C2NNNN2)cc1)N(Cc1ccc(C(F)(F)F)cn1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C26H24F3N7O2S/c27-26(28,29)19-9-10-20(30-14-19)15-36(25-23(16-5-6-16)22-4-2-1-3-18(22)13-31-25)39(37,38)21-11-7-17(8-12-21)24-32-34-35-33-24/h1-4,7-14,16,24,32-35H,5-6,15H2
InChIKeyZKAZFIABUFNTPY-UHFFFAOYSA-N
MW555.59 g/mol
LogP4.04
Rot. Bonds7

About N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide

N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide (PubChem CID 131709566) has the molecular formula C26H24F3N7O2S and a molecular weight of 555.59 g/mol. Its IUPAC name is N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
PubChem CID131709566
Molecular FormulaC26H24F3N7O2S
Molecular Weight555.59 g/mol
Exact Mass555.17
IUPAC NameN-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(C2NNNN2)cc1)N(Cc1ccc(C(F)(F)F)cn1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C26H24F3N7O2S/c27-26(28,29)19-9-10-20(30-14-19)15-36(25-23(16-5-6-16)22-4-2-1-3-18(22)13-31-25)39(37,38)21-11-7-17(8-12-21)24-32-34-35-33-24/h1-4,7-14,16,24,32-35H,5-6,15H2
InChIKeyZKAZFIABUFNTPY-UHFFFAOYSA-N
XLogP4.04
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide (CID 131709566) is N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(C2NNNN2)cc1)N(Cc1ccc(C(F)(F)F)cn1)c1ncc2ccccc2c1C1CC1.
What is the InChIKey of N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is ZKAZFIABUFNTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2S/c27-26(28,29)19-9-10-20(30-14-19)15-36(25-23(16-5-6-16)22-4-2-1-3-18(22)13-31-25)39(37,38)21-11-7-17(8-12-21)24-32-34-35-33-24/h1-4,7-14,16,24,32-35H,5-6,15H2.
What are the key properties of N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide?
N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 555.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropylisoquinolin-3-yl)-4-(tetrazolidin-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 131709566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).