4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide

C21H25N5O4S2 — CID 39963683

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O4S2/c1-3-25(4-2)32(29,30)16-9-10-18(19(15-16)26(27)28)23-11-13-24(14-12-23)21-22-17-7-5-6-8-20(17)31-21/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyHUHZHQHRPHUUHM-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.56
Rot. Bonds7

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

4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 39963683) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID39963683
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O4S2/c1-3-25(4-2)32(29,30)16-9-10-18(19(15-16)26(27)28)23-11-13-24(14-12-23)21-22-17-7-5-6-8-20(17)31-21/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyHUHZHQHRPHUUHM-UHFFFAOYSA-N
XLogP3.56
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.56
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'}

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 55531079
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4877058
N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 112765302

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 39963683) is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is HUHZHQHRPHUUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-3-25(4-2)32(29,30)16-9-10-18(19(15-16)26(27)28)23-11-13-24(14-12-23)21-22-17-7-5-6-8-20(17)31-21/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 475.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 39963683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).