N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide

C21H26N6O3S — CID 121110073

IUPACN-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)c(C)c1
InChIInChI=1S/C21H26N6O3S/c1-3-20(28)26-17-4-5-19(15(2)12-17)31(29,30)25-14-16-6-10-27(11-7-16)21-18(13-22)23-8-9-24-21/h4-5,8-9,12,16,25H,3,6-7,10-11,14H2,1-2H3,(H,26,28)
InChIKeyHKTYJRXOEIIKSI-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.20
Rot. Bonds7

About N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide

N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide (PubChem CID 121110073) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide
PubChem CID121110073
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)c(C)c1
InChIInChI=1S/C21H26N6O3S/c1-3-20(28)26-17-4-5-19(15(2)12-17)31(29,30)25-14-16-6-10-27(11-7-16)21-18(13-22)23-8-9-24-21/h4-5,8-9,12,16,25H,3,6-7,10-11,14H2,1-2H3,(H,26,28)
InChIKeyHKTYJRXOEIIKSI-UHFFFAOYSA-N
XLogP2.20
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 121110017
N-[3-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methylsulfamoyl]phenyl]propanamide
CID 16887567
N-[4-[[1-(furan-2-ylmethyl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide
CID 16888232
4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121110071
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121110131
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 121108998
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3-(4-methylsulfonylphenyl)propanamide
CID 121109995
3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109949
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 121109858
N-[4-[3-(3-cyanopyrazin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3-methylphenyl]acetamide
CID 90636815
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-2-phenylbutanamide
CID 121109894

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide?
The IUPAC name of N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide (CID 121110073) is N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide.
What is the SMILES notation for N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide?
The canonical SMILES for N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)c(C)c1.
What is the InChIKey of N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide?
The InChIKey is HKTYJRXOEIIKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-3-20(28)26-17-4-5-19(15(2)12-17)31(29,30)25-14-16-6-10-27(11-7-16)21-18(13-22)23-8-9-24-21/h4-5,8-9,12,16,25H,3,6-7,10-11,14H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide?
N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide has a molecular weight of 442.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methylsulfamoyl]-3-methylphenyl]propanamide is sourced from PubChem (CID 121110073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).