(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone

C43H46F2N6O6S4 — CID 145404843

IUPAC(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H24FN3O3S2.C21H22FN3O3S2/c1-2-3-14-31(28,29)20-7-5-4-6-17(20)21(27)25-10-12-26(13-11-25)22-24-18-9-8-16(23)15-19(18)30-22;1-14(2)30(27,28)19-6-4-3-5-16(19)20(26)24-9-11-25(12-10-24)21-23-17-8-7-15(22)13-18(17)29-21/h4-9,15H,2-3,10-14H2,1H3;3-8,13-14H,9-12H2,1-2H3
InChIKeyRDMQVXRABVXVPO-UHFFFAOYSA-N
MW909.14 g/mol
LogP7.55
Rot. Bonds10

About (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone

(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone (PubChem CID 145404843) has the molecular formula C43H46F2N6O6S4 and a molecular weight of 909.14 g/mol. Its IUPAC name is (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
PubChem CID145404843
Molecular FormulaC43H46F2N6O6S4
Molecular Weight909.14 g/mol
Exact Mass908.23
IUPAC Name(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C22H24FN3O3S2.C21H22FN3O3S2/c1-2-3-14-31(28,29)20-7-5-4-6-17(20)21(27)25-10-12-26(13-11-25)22-24-18-9-8-16(23)15-19(18)30-22;1-14(2)30(27,28)19-6-4-3-5-16(19)20(26)24-9-11-25(12-10-24)21-23-17-8-7-15(22)13-18(17)29-21/h4-9,15H,2-3,10-14H2,1H3;3-8,13-14H,9-12H2,1-2H3
InChIKeyRDMQVXRABVXVPO-UHFFFAOYSA-N
XLogP7.55
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone (CID 145404843) is (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.CCCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is RDMQVXRABVXVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2.C21H22FN3O3S2/c1-2-3-14-31(28,29)20-7-5-4-6-17(20)21(27)25-10-12-26(13-11-25)22-24-18-9-8-16(23)15-19(18)30-22;1-14(2)30(27,28)19-6-4-3-5-16(19)20(26)24-9-11-25(12-10-24)21-23-17-8-7-15(22)13-18(17)29-21/h4-9,15H,2-3,10-14H2,1H3;3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
(2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 909.14 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylsulfonylphenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 145404843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).