N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide

C21H27N3O3S — CID 55532663

IUPACN-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C)CC2c2ccccc2)c1
InChIInChI=1S/C21H27N3O3S/c1-4-22-28(26,27)18-11-10-16(2)19(14-18)21(25)24-13-12-23(3)15-20(24)17-8-6-5-7-9-17/h5-11,14,20,22H,4,12-13,15H2,1-3H3
InChIKeyPJNKDJJQZUYZPE-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.42
Rot. Bonds5

About N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide

N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 55532663) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID55532663
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C)CC2c2ccccc2)c1
InChIInChI=1S/C21H27N3O3S/c1-4-22-28(26,27)18-11-10-16(2)19(14-18)21(25)24-13-12-23(3)15-20(24)17-8-6-5-7-9-17/h5-11,14,20,22H,4,12-13,15H2,1-3H3
InChIKeyPJNKDJJQZUYZPE-UHFFFAOYSA-N
XLogP2.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide (CID 55532663) is N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide is CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C)CC2c2ccccc2)c1.
What is the InChIKey of N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is PJNKDJJQZUYZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-22-28(26,27)18-11-10-16(2)19(14-18)21(25)24-13-12-23(3)15-20(24)17-8-6-5-7-9-17/h5-11,14,20,22H,4,12-13,15H2,1-3H3.
What are the key properties of N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55532663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).