N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide

C17H27N5O3S — CID 133107997

IUPACN-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
SMILESCC1NNC(C)C1CNS(=O)(=O)c1cccc(C(=O)N2CCNCC2)c1
InChIInChI=1S/C17H27N5O3S/c1-12-16(13(2)21-20-12)11-19-26(24,25)15-5-3-4-14(10-15)17(23)22-8-6-18-7-9-22/h3-5,10,12-13,16,18-21H,6-9,11H2,1-2H3
InChIKeyZUKKJHJOWGEJMJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP-0.49
Rot. Bonds5

About N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide

N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide (PubChem CID 133107997) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
PubChem CID133107997
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC NameN-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
SMILESCC1NNC(C)C1CNS(=O)(=O)c1cccc(C(=O)N2CCNCC2)c1
InChIInChI=1S/C17H27N5O3S/c1-12-16(13(2)21-20-12)11-19-26(24,25)15-5-3-4-14(10-15)17(23)22-8-6-18-7-9-22/h3-5,10,12-13,16,18-21H,6-9,11H2,1-2H3
InChIKeyZUKKJHJOWGEJMJ-UHFFFAOYSA-N
XLogP-0.49
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide (CID 133107997) is N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide is CC1NNC(C)C1CNS(=O)(=O)c1cccc(C(=O)N2CCNCC2)c1.
What is the InChIKey of N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is ZUKKJHJOWGEJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-12-16(13(2)21-20-12)11-19-26(24,25)15-5-3-4-14(10-15)17(23)22-8-6-18-7-9-22/h3-5,10,12-13,16,18-21H,6-9,11H2,1-2H3.
What are the key properties of N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide?
N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 381.50 g/mol, XLogP of -0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 133107997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).