N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

C23H31N3O3S — CID 30868024

IUPACN,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-26(5-2)30(28,29)22-12-10-20(11-13-22)23(27)25-16-14-24(15-17-25)18-21-9-7-6-8-19(21)3/h6-13H,4-5,14-18H2,1-3H3
InChIKeyVLYXRVYCVMCLIF-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.98
Rot. Bonds7

About N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 30868024) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID30868024
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-4-26(5-2)30(28,29)22-12-10-20(11-13-22)23(27)25-16-14-24(15-17-25)18-21-9-7-6-8-19(21)3/h6-13H,4-5,14-18H2,1-3H3
InChIKeyVLYXRVYCVMCLIF-UHFFFAOYSA-N
XLogP2.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
ethyl 4-[4-(diethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 9093923
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
N,N-diethyl-4-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30937931
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 30867814
3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide
CID 26535171
(2-methylphenyl)methyl 4-(diethylsulfamoyl)benzoate
CID 7784760
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 30868024) is N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is VLYXRVYCVMCLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-26(5-2)30(28,29)22-12-10-20(11-13-22)23(27)25-16-14-24(15-17-25)18-21-9-7-6-8-19(21)3/h6-13H,4-5,14-18H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 30868024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).