N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

C13H21N5O4S — CID 110335613

IUPACN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C13H21N5O4S/c1-10-13(11(2)15-14-10)23(21,22)16(3)8-12(20)18-6-4-17(9-19)5-7-18/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyMVOHMISHJZCAKU-UHFFFAOYSA-N
MW343.41 g/mol
LogP-1.05
Rot. Bonds5

About N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 110335613) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
PubChem CID110335613
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC NameN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C13H21N5O4S/c1-10-13(11(2)15-14-10)23(21,22)16(3)8-12(20)18-6-4-17(9-19)5-7-18/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyMVOHMISHJZCAKU-UHFFFAOYSA-N
XLogP-1.05
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide (CID 110335613) is N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(C=O)CC1.
What is the InChIKey of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is MVOHMISHJZCAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-10-13(11(2)15-14-10)23(21,22)16(3)8-12(20)18-6-4-17(9-19)5-7-18/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 343.41 g/mol, XLogP of -1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 110335613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).