N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide

C23H30ClN7O2S — CID 121410284

IUPACN-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C23H30ClN7O2S/c1-34(32,33)29-21-5-3-2-4-18(21)16-31(13-10-17-6-8-19(24)9-7-17)20-11-14-30(15-12-20)23-26-22(25)27-28-23/h2-9,20,29H,10-16H2,1H3,(H3,25,26,27,28)
InChIKeyWZEJLUBROOGCOB-UHFFFAOYSA-N
MW504.06 g/mol
LogP3.13
Rot. Bonds9

About N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide

N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 121410284) has the molecular formula C23H30ClN7O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide
PubChem CID121410284
Molecular FormulaC23H30ClN7O2S
Molecular Weight504.06 g/mol
Exact Mass503.19
IUPAC NameN-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C23H30ClN7O2S/c1-34(32,33)29-21-5-3-2-4-18(21)16-31(13-10-17-6-8-19(24)9-7-17)20-11-14-30(15-12-20)23-26-22(25)27-28-23/h2-9,20,29H,10-16H2,1H3,(H3,25,26,27,28)
InChIKeyWZEJLUBROOGCOB-UHFFFAOYSA-N
XLogP3.13
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide (CID 121410284) is N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1CN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is WZEJLUBROOGCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O2S/c1-34(32,33)29-21-5-3-2-4-18(21)16-31(13-10-17-6-8-19(24)9-7-17)20-11-14-30(15-12-20)23-26-22(25)27-28-23/h2-9,20,29H,10-16H2,1H3,(H3,25,26,27,28).
What are the key properties of N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide?
N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 504.06 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 121410284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).