N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide

C21H29N3O2S — CID 10834101

IUPACN,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-3-24(4-2)27(25,26)20-12-10-19(11-13-20)21(18-8-6-5-7-9-18)23-16-14-22-15-17-23/h5-13,21-22H,3-4,14-17H2,1-2H3
InChIKeyBVBMPXYNTVNBOJ-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.71
Rot. Bonds7

About N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide

N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide (PubChem CID 10834101) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide
PubChem CID10834101
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-3-24(4-2)27(25,26)20-12-10-19(11-13-20)21(18-8-6-5-7-9-18)23-16-14-22-15-17-23/h5-13,21-22H,3-4,14-17H2,1-2H3
InChIKeyBVBMPXYNTVNBOJ-UHFFFAOYSA-N
XLogP2.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide (CID 10834101) is N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide?
The InChIKey is BVBMPXYNTVNBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-24(4-2)27(25,26)20-12-10-19(11-13-20)21(18-8-6-5-7-9-18)23-16-14-22-15-17-23/h5-13,21-22H,3-4,14-17H2,1-2H3.
What are the key properties of N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide?
N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[phenyl(piperazin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 10834101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).