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

C21H23N3O4S3 — CID 1436857

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O4S3/c25-30(26,23-16-5-6-16)17-7-9-18(10-8-17)31(27,28)24-13-11-15(12-14-24)21-22-19-3-1-2-4-20(19)29-21/h1-4,7-10,15-16,23H,5-6,11-14H2
InChIKeyGIBSSUPZSMEFJW-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.31
Rot. Bonds6

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

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide (PubChem CID 1436857) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
PubChem CID1436857
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O4S3/c25-30(26,23-16-5-6-16)17-7-9-18(10-8-17)31(27,28)24-13-11-15(12-14-24)21-22-19-3-1-2-4-20(19)29-21/h1-4,7-10,15-16,23H,5-6,11-14H2
InChIKeyGIBSSUPZSMEFJW-UHFFFAOYSA-N
XLogP3.31
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
CID 38964172
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide
CID 17011624
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
CID 3223506
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 26528760

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide (CID 1436857) is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide is O=S(=O)(NC1CC1)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-cyclopropylbenzenesulfonamide?
The InChIKey is GIBSSUPZSMEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c25-30(26,23-16-5-6-16)17-7-9-18(10-8-17)31(27,28)24-13-11-15(12-14-24)21-22-19-3-1-2-4-20(19)29-21/h1-4,7-10,15-16,23H,5-6,11-14H2.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide?
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide has a molecular weight of 477.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 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-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 1436857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).