4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide

C26H33N3O4S3 — CID 3223506

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
SMILESCCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H33N3O4S3/c1-2-29(21-8-4-3-5-9-21)36(32,33)23-14-12-22(13-15-23)35(30,31)28-18-16-20(17-19-28)26-27-24-10-6-7-11-25(24)34-26/h6-7,10-15,20-21H,2-5,8-9,16-19H2,1H3
InChIKeyWJNHRXUAKNDRSJ-UHFFFAOYSA-N
MW547.77 g/mol
LogP5.21
Rot. Bonds7

About 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide (PubChem CID 3223506) has the molecular formula C26H33N3O4S3 and a molecular weight of 547.77 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
PubChem CID3223506
Molecular FormulaC26H33N3O4S3
Molecular Weight547.77 g/mol
Exact Mass547.16
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
SMILESCCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H33N3O4S3/c1-2-29(21-8-4-3-5-9-21)36(32,33)23-14-12-22(13-15-23)35(30,31)28-18-16-20(17-19-28)26-27-24-10-6-7-11-25(24)34-26/h6-7,10-15,20-21H,2-5,8-9,16-19H2,1H3
InChIKeyWJNHRXUAKNDRSJ-UHFFFAOYSA-N
XLogP5.21
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide
CID 17011624
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
2-[1-[2,5-diethoxy-4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223516
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide (CID 3223506) is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide is CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide?
The InChIKey is WJNHRXUAKNDRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S3/c1-2-29(21-8-4-3-5-9-21)36(32,33)23-14-12-22(13-15-23)35(30,31)28-18-16-20(17-19-28)26-27-24-10-6-7-11-25(24)34-26/h6-7,10-15,20-21H,2-5,8-9,16-19H2,1H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide?
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide has a molecular weight of 547.77 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide is sourced from PubChem (CID 3223506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).