N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide

C22H28N6O2S — CID 91810400

IUPACN-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C22H28N6O2S/c1-18(2)31(29,30)24-19-7-6-10-22(15-19)27-13-11-26(12-14-27)16-20-17-28(25-23-20)21-8-4-3-5-9-21/h3-10,15,17-18,24H,11-14,16H2,1-2H3
InChIKeyZJUJLOMPMOEZNY-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.74
Rot. Bonds7

About N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide

N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide (PubChem CID 91810400) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide
PubChem CID91810400
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C22H28N6O2S/c1-18(2)31(29,30)24-19-7-6-10-22(15-19)27-13-11-26(12-14-27)16-20-17-28(25-23-20)21-8-4-3-5-9-21/h3-10,15,17-18,24H,11-14,16H2,1-2H3
InChIKeyZJUJLOMPMOEZNY-UHFFFAOYSA-N
XLogP2.74
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide (CID 91810400) is N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1.
What is the InChIKey of N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
The InChIKey is ZJUJLOMPMOEZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-18(2)31(29,30)24-19-7-6-10-22(15-19)27-13-11-26(12-14-27)16-20-17-28(25-23-20)21-8-4-3-5-9-21/h3-10,15,17-18,24H,11-14,16H2,1-2H3.
What are the key properties of N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 91810400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).