N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide

C20H29N5O4S2 — CID 55531079

IUPACN,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCc1nc(CN2CCN(c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C20H29N5O4S2/c1-4-20-21-16(15-30-20)14-22-9-11-23(12-10-22)18-8-7-17(13-19(18)25(26)27)31(28,29)24(5-2)6-3/h7-8,13,15H,4-6,9-12,14H2,1-3H3
InChIKeySCFKTBHNIXROOK-UHFFFAOYSA-N
MW467.62 g/mol
LogP2.97
Rot. Bonds9

About N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 55531079) has the molecular formula C20H29N5O4S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID55531079
Molecular FormulaC20H29N5O4S2
Molecular Weight467.62 g/mol
Exact Mass467.17
IUPAC NameN,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCc1nc(CN2CCN(c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C20H29N5O4S2/c1-4-20-21-16(15-30-20)14-22-9-11-23(12-10-22)18-8-7-17(13-19(18)25(26)27)31(28,29)24(5-2)6-3/h7-8,13,15H,4-6,9-12,14H2,1-3H3
InChIKeySCFKTBHNIXROOK-UHFFFAOYSA-N
XLogP2.97
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133272989
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133272917
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
N,N-diethyl-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 32698290
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
2-ethyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31418875
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide (CID 55531079) is N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide is CCc1nc(CN2CCN(c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])CC2)cs1.
What is the InChIKey of N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is SCFKTBHNIXROOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S2/c1-4-20-21-16(15-30-20)14-22-9-11-23(12-10-22)18-8-7-17(13-19(18)25(26)27)31(28,29)24(5-2)6-3/h7-8,13,15H,4-6,9-12,14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 467.62 g/mol, XLogP of 2.97, 9 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-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55531079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).