2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride

C24H21ClN2O4S2 — CID 166137479

IUPAC2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride
SMILESCOc1ccc(N2CCN(C(=O)c3cc4cc(S(=O)(=O)Cl)c5ccccc5c4s3)CC2)cc1
InChIInChI=1S/C24H21ClN2O4S2/c1-31-18-8-6-17(7-9-18)26-10-12-27(13-11-26)24(28)21-14-16-15-22(33(25,29)30)19-4-2-3-5-20(19)23(16)32-21/h2-9,14-15H,10-13H2,1H3
InChIKeyJCOFYWZYRDSUFL-UHFFFAOYSA-N
MW501.03 g/mol
LogP4.95
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride

2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride (PubChem CID 166137479) has the molecular formula C24H21ClN2O4S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride
PubChem CID166137479
Molecular FormulaC24H21ClN2O4S2
Molecular Weight501.03 g/mol
Exact Mass500.06
IUPAC Name2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride
SMILESCOc1ccc(N2CCN(C(=O)c3cc4cc(S(=O)(=O)Cl)c5ccccc5c4s3)CC2)cc1
InChIInChI=1S/C24H21ClN2O4S2/c1-31-18-8-6-17(7-9-18)26-10-12-27(13-11-26)24(28)21-14-16-15-22(33(25,29)30)19-4-2-3-5-20(19)23(16)32-21/h2-9,14-15H,10-13H2,1H3
InChIKeyJCOFYWZYRDSUFL-UHFFFAOYSA-N
XLogP4.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 166137418
(4-chlorothieno[3,2-c]quinolin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46256061
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 138994139
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 2102546
N-ethyl-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 50810721
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 139014614
[5-(2-fluorophenyl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55605013
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53169246
2-chloro-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 4790784
[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 20947651

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride (CID 166137479) is 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride is COc1ccc(N2CCN(C(=O)c3cc4cc(S(=O)(=O)Cl)c5ccccc5c4s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride?
The InChIKey is JCOFYWZYRDSUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S2/c1-31-18-8-6-17(7-9-18)26-10-12-27(13-11-26)24(28)21-14-16-15-22(33(25,29)30)19-4-2-3-5-20(19)23(16)32-21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride?
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride has a molecular weight of 501.03 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzo[g][1]benzothiole-5-sulfonyl chloride is sourced from PubChem (CID 166137479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).