[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone

C23H24ClN3O5S2 — CID 22772759

IUPAC[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1
InChIInChI=1S/C23H24ClN3O5S2/c1-23(2,3)15-4-7-17(8-5-15)34(31,32)26-12-10-25(11-13-26)22(28)21-20(24)18-9-6-16(27(29)30)14-19(18)33-21/h4-9,14H,10-13H2,1-3H3
InChIKeyFNHCGYGSNRSRDT-UHFFFAOYSA-N
MW522.05 g/mol
LogP4.91
Rot. Bonds4

About [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 22772759) has the molecular formula C23H24ClN3O5S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
PubChem CID22772759
Molecular FormulaC23H24ClN3O5S2
Molecular Weight522.05 g/mol
Exact Mass521.08
IUPAC Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1
InChIInChI=1S/C23H24ClN3O5S2/c1-23(2,3)15-4-7-17(8-5-15)34(31,32)26-12-10-25(11-13-26)22(28)21-20(24)18-9-6-16(27(29)30)14-19(18)33-21/h4-9,14H,10-13H2,1-3H3
InChIKeyFNHCGYGSNRSRDT-UHFFFAOYSA-N
XLogP4.91
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772750
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 17374689
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772767
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772765
(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
3-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17379107
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 22196869
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone (CID 22772759) is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1.
What is the InChIKey of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is FNHCGYGSNRSRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S2/c1-23(2,3)15-4-7-17(8-5-15)34(31,32)26-12-10-25(11-13-26)22(28)21-20(24)18-9-6-16(27(29)30)14-19(18)33-21/h4-9,14H,10-13H2,1-3H3.
What are the key properties of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone?
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 522.05 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 22772759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).