N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide

C21H27N3O3S — CID 6619460

IUPACN-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-3-23-12-14-24(15-13-23)21(25)19-8-6-18(7-9-19)16-22-28(26,27)20-10-4-17(2)5-11-20/h4-11,22H,3,12-16H2,1-2H3
InChIKeyBOKBXFKYXWFEAB-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.25
Rot. Bonds6

About N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide

N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 6619460) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID6619460
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-3-23-12-14-24(15-13-23)21(25)19-8-6-18(7-9-19)16-22-28(26,27)20-10-4-17(2)5-11-20/h4-11,22H,3,12-16H2,1-2H3
InChIKeyBOKBXFKYXWFEAB-UHFFFAOYSA-N
XLogP2.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide (CID 6619460) is N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide is CCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is BOKBXFKYXWFEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-23-12-14-24(15-13-23)21(25)19-8-6-18(7-9-19)16-22-28(26,27)20-10-4-17(2)5-11-20/h4-11,22H,3,12-16H2,1-2H3.
What are the key properties of N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide?
N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6619460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).