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

C23H29N5O2S — CID 91810391

IUPACN-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C23H29N5O2S/c1-18(2)31(29,30)25-21-8-6-7-20(15-21)19-11-13-27(14-12-19)16-22-17-28(26-24-22)23-9-4-3-5-10-23/h3-10,15,17-19,25H,11-14,16H2,1-2H3
InChIKeyTWSICVXWKBSOIG-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.80
Rot. Bonds7

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

N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (PubChem CID 91810391) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
PubChem CID91810391
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C23H29N5O2S/c1-18(2)31(29,30)25-21-8-6-7-20(15-21)19-11-13-27(14-12-19)16-22-17-28(26-24-22)23-9-4-3-5-10-23/h3-10,15,17-19,25H,11-14,16H2,1-2H3
InChIKeyTWSICVXWKBSOIG-UHFFFAOYSA-N
XLogP3.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (CID 91810391) is N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1.
What is the InChIKey of N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The InChIKey is TWSICVXWKBSOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-18(2)31(29,30)25-21-8-6-7-20(15-21)19-11-13-27(14-12-19)16-22-17-28(26-24-22)23-9-4-3-5-10-23/h3-10,15,17-19,25H,11-14,16H2,1-2H3.
What are the key properties of N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide has a molecular weight of 439.59 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 91810391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).