N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

C15H22N4O4S — CID 113139886

IUPACN-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCN(C=O)CC1)Cc1cccnc1
InChIInChI=1S/C15H22N4O4S/c1-24(22,23)19(12-14-3-2-5-16-11-14)6-4-15(21)18-9-7-17(13-20)8-10-18/h2-3,5,11,13H,4,6-10,12H2,1H3
InChIKeyNEHHHDSSAIDHEQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.47
Rot. Bonds7

About N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 113139886) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID113139886
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC NameN-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCN(C=O)CC1)Cc1cccnc1
InChIInChI=1S/C15H22N4O4S/c1-24(22,23)19(12-14-3-2-5-16-11-14)6-4-15(21)18-9-7-17(13-20)8-10-18/h2-3,5,11,13H,4,6-10,12H2,1H3
InChIKeyNEHHHDSSAIDHEQ-UHFFFAOYSA-N
XLogP-0.47
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113151644
N-benzyl-N-methyl-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139894
N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113139993
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-phenylpropanamide
CID 113139932
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113151612
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 113139903
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113120425
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110611606
N-(2,6-difluorophenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113147118
N-(4-ethylphenyl)-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139946
N-benzyl-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
CID 113138654
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113139495

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 113139886) is N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is CS(=O)(=O)N(CCC(=O)N1CCN(C=O)CC1)Cc1cccnc1.
What is the InChIKey of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is NEHHHDSSAIDHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-24(22,23)19(12-14-3-2-5-16-11-14)6-4-15(21)18-9-7-17(13-20)8-10-18/h2-3,5,11,13H,4,6-10,12H2,1H3.
What are the key properties of N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 354.43 g/mol, XLogP of -0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 113139886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).