N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide

C23H28FN7O3S — CID 30937292

IUPACN,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H28FN7O3S/c1-3-30(4-2)35(33,34)21-11-5-18(6-12-21)23(32)29-15-13-28(14-16-29)17-22-25-26-27-31(22)20-9-7-19(24)8-10-20/h5-12H,3-4,13-17H2,1-2H3
InChIKeyHFSHRIKEAVDOGK-UHFFFAOYSA-N
MW501.59 g/mol
LogP1.79
Rot. Bonds8

About N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide

N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 30937292) has the molecular formula C23H28FN7O3S and a molecular weight of 501.59 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID30937292
Molecular FormulaC23H28FN7O3S
Molecular Weight501.59 g/mol
Exact Mass501.20
IUPAC NameN,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H28FN7O3S/c1-3-30(4-2)35(33,34)21-11-5-18(6-12-21)23(32)29-15-13-28(14-16-29)17-22-25-26-27-31(22)20-9-7-19(24)8-10-20/h5-12H,3-4,13-17H2,1-2H3
InChIKeyHFSHRIKEAVDOGK-UHFFFAOYSA-N
XLogP1.79
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 30937292) is N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is HFSHRIKEAVDOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O3S/c1-3-30(4-2)35(33,34)21-11-5-18(6-12-21)23(32)29-15-13-28(14-16-29)17-22-25-26-27-31(22)20-9-7-19(24)8-10-20/h5-12H,3-4,13-17H2,1-2H3.
What are the key properties of N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 501.59 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 30937292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).