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

C21H20ClN3O7S2 — CID 22772767

IUPAC(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1OC
InChIInChI=1S/C21H20ClN3O7S2/c1-31-16-6-4-14(12-17(16)32-2)34(29,30)24-9-7-23(8-10-24)21(26)20-19(22)15-5-3-13(25(27)28)11-18(15)33-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyUIWQCCOBLUVZJQ-UHFFFAOYSA-N
MW525.99 g/mol
LogP3.63
Rot. Bonds6

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

(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 22772767) has the molecular formula C21H20ClN3O7S2 and a molecular weight of 525.99 g/mol. Its IUPAC name is (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID22772767
Molecular FormulaC21H20ClN3O7S2
Molecular Weight525.99 g/mol
Exact Mass525.04
IUPAC Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1OC
InChIInChI=1S/C21H20ClN3O7S2/c1-31-16-6-4-14(12-17(16)32-2)34(29,30)24-9-7-23(8-10-24)21(26)20-19(22)15-5-3-13(25(27)28)11-18(15)33-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyUIWQCCOBLUVZJQ-UHFFFAOYSA-N
XLogP3.63
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 53.63
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

(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772765
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772759
[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-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
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

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 22772767) is (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1OC.
What is the InChIKey of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is UIWQCCOBLUVZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O7S2/c1-31-16-6-4-14(12-17(16)32-2)34(29,30)24-9-7-23(8-10-24)21(26)20-19(22)15-5-3-13(25(27)28)11-18(15)33-20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 525.99 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 22772767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).