6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one

C21H22ClN3O4S2 — CID 46384936

IUPAC6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C21H22ClN3O4S2/c1-14(2)25-18-8-7-17(13-19(18)30-21(25)27)31(28,29)24-11-9-23(10-12-24)20(26)15-3-5-16(22)6-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyDAONMDDHTNPREC-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.44
Rot. Bonds4

About 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one

6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one (PubChem CID 46384936) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
PubChem CID46384936
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C21H22ClN3O4S2/c1-14(2)25-18-8-7-17(13-19(18)30-21(25)27)31(28,29)24-11-9-23(10-12-24)20(26)15-3-5-16(22)6-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyDAONMDDHTNPREC-UHFFFAOYSA-N
XLogP3.44
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one with MolForge

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Related Compounds

6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384934
6-[4-(1H-indole-4-carbonyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384953
6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384927
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
CID 53112774
N-cyclopropyl-1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106285
4-morpholin-4-ylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100561326
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55605200
6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzothiazol-2-one
CID 53112799
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
N-(3-methylphenyl)-1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106306

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one (CID 46384936) is 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one is CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc21.
What is the InChIKey of 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
The InChIKey is DAONMDDHTNPREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-14(2)25-18-8-7-17(13-19(18)30-21(25)27)31(28,29)24-11-9-23(10-12-24)20(26)15-3-5-16(22)6-4-15/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one?
6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one has a molecular weight of 480.01 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one is sourced from PubChem (CID 46384936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).