N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide

C30H35N5O2S — CID 53317651

IUPACN-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nnc(-c2ccccc2)n1C1CCN(CCC(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35N5O2S/c1-24-32-33-30(26-13-7-3-8-14-26)35(24)28-18-21-34(22-19-28)20-17-27(25-11-5-2-6-12-25)23-31-38(36,37)29-15-9-4-10-16-29/h2-16,27-28,31H,17-23H2,1H3
InChIKeyMLBRLXKHSAHTOE-UHFFFAOYSA-N
MW529.71 g/mol
LogP5.04
Rot. Bonds10

About N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide

N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide (PubChem CID 53317651) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
PubChem CID53317651
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC NameN-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nnc(-c2ccccc2)n1C1CCN(CCC(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H35N5O2S/c1-24-32-33-30(26-13-7-3-8-14-26)35(24)28-18-21-34(22-19-28)20-17-27(25-11-5-2-6-12-25)23-31-38(36,37)29-15-9-4-10-16-29/h2-16,27-28,31H,17-23H2,1H3
InChIKeyMLBRLXKHSAHTOE-UHFFFAOYSA-N
XLogP5.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide (CID 53317651) is N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide is Cc1nnc(-c2ccccc2)n1C1CCN(CCC(CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
The InChIKey is MLBRLXKHSAHTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-24-32-33-30(26-13-7-3-8-14-26)35(24)28-18-21-34(22-19-28)20-17-27(25-11-5-2-6-12-25)23-31-38(36,37)29-15-9-4-10-16-29/h2-16,27-28,31H,17-23H2,1H3.
What are the key properties of N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide?
N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide has a molecular weight of 529.71 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methyl-5-phenyl-1,2,4-triazol-4-yl)piperidin-1-yl]-2-phenylbutyl]benzenesulfonamide is sourced from PubChem (CID 53317651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).