2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole

C19H20N4O5S2 — CID 56575912

IUPAC2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1
InChIInChI=1S/C19H20N4O5S2/c1-2-28-15-4-6-16(7-5-15)30(26,27)22-11-9-21(10-12-22)19-20-17-8-3-14(23(24)25)13-18(17)29-19/h3-8,13H,2,9-12H2,1H3
InChIKeyNYGQNOKEDMPOEX-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.11
Rot. Bonds6

About 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole (PubChem CID 56575912) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
PubChem CID56575912
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1
InChIInChI=1S/C19H20N4O5S2/c1-2-28-15-4-6-16(7-5-15)30(26,27)22-11-9-21(10-12-22)19-20-17-8-3-14(23(24)25)13-18(17)29-19/h3-8,13H,2,9-12H2,1H3
InChIKeyNYGQNOKEDMPOEX-UHFFFAOYSA-N
XLogP3.11
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.11
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-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770
1-(4-ethoxyphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
CID 55377896
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780892
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133381608
3-(4-methylphenyl)sulfonyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115798
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981775
1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 18095194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole (CID 56575912) is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole is CCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole?
The InChIKey is NYGQNOKEDMPOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-2-28-15-4-6-16(7-5-15)30(26,27)22-11-9-21(10-12-22)19-20-17-8-3-14(23(24)25)13-18(17)29-19/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole?
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole has a molecular weight of 448.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 56575912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).