(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C22H26ClN3O4S2 — CID 46387596

IUPAC(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCSCC4)ccc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClN3O4S2/c1-30-18-4-2-17(3-5-18)24-8-10-25(11-9-24)22(27)20-16-19(6-7-21(20)23)32(28,29)26-12-14-31-15-13-26/h2-7,16H,8-15H2,1H3
InChIKeyFTBVODPVAQUNJW-UHFFFAOYSA-N
MW496.05 g/mol
LogP3.05
Rot. Bonds5

About (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 46387596) has the molecular formula C22H26ClN3O4S2 and a molecular weight of 496.05 g/mol. Its IUPAC name is (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID46387596
Molecular FormulaC22H26ClN3O4S2
Molecular Weight496.05 g/mol
Exact Mass495.11
IUPAC Name(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCSCC4)ccc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClN3O4S2/c1-30-18-4-2-17(3-5-18)24-8-10-25(11-9-24)22(27)20-16-19(6-7-21(20)23)32(28,29)26-12-14-31-15-13-26/h2-7,16H,8-15H2,1H3
InChIKeyFTBVODPVAQUNJW-UHFFFAOYSA-N
XLogP3.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 53.05
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

(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38600840
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918278
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
(2-chloro-5-morpholin-4-ylsulfonylphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753363
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20974074
[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6458420
N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 6616787
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
2-chloro-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 4790784
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 46387596) is (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCSCC4)ccc3Cl)CC2)cc1.
What is the InChIKey of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is FTBVODPVAQUNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S2/c1-30-18-4-2-17(3-5-18)24-8-10-25(11-9-24)22(27)20-16-19(6-7-21(20)23)32(28,29)26-12-14-31-15-13-26/h2-7,16H,8-15H2,1H3.
What are the key properties of (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 496.05 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46387596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).