2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole

C20H22N4O4S2 — CID 46823436

IUPAC2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4S2/c1-14-7-8-16(13-18(14)24(25)26)30(27,28)23-11-9-22(10-12-23)15(2)20-21-17-5-3-4-6-19(17)29-20/h3-8,13,15H,9-12H2,1-2H3
InChIKeyRRACQYUKIHADMQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.58
Rot. Bonds5

About 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole

2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole (PubChem CID 46823436) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
PubChem CID46823436
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4S2/c1-14-7-8-16(13-18(14)24(25)26)30(27,28)23-11-9-22(10-12-23)15(2)20-21-17-5-3-4-6-19(17)29-20/h3-8,13,15H,9-12H2,1-2H3
InChIKeyRRACQYUKIHADMQ-UHFFFAOYSA-N
XLogP3.58
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823413
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8802221
2-[(1S)-1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 34041712
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 39445111
2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46827972
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8691340

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole (CID 46823436) is 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole is Cc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
The InChIKey is RRACQYUKIHADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14-7-8-16(13-18(14)24(25)26)30(27,28)23-11-9-22(10-12-23)15(2)20-21-17-5-3-4-6-19(17)29-20/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole?
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole has a molecular weight of 446.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 46823436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).