4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

C21H24N4O5S3 — CID 27602452

IUPAC4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)cc2)C1
InChIInChI=1S/C21H24N4O5S3/c1-13-9-14(2)12-25(11-13)33(29,30)16-5-3-15(4-6-16)20(26)24-21-23-18-8-7-17(32(22,27)28)10-19(18)31-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H2,22,27,28)(H,23,24,26)/t13-,14+
InChIKeyGPPPCHYKLDVMTF-OKILXGFUSA-N
MW508.65 g/mol
LogP2.86
Rot. Bonds5

About 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 27602452) has the molecular formula C21H24N4O5S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID27602452
Molecular FormulaC21H24N4O5S3
Molecular Weight508.65 g/mol
Exact Mass508.09
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)cc2)C1
InChIInChI=1S/C21H24N4O5S3/c1-13-9-14(2)12-25(11-13)33(29,30)16-5-3-15(4-6-16)20(26)24-21-23-18-8-7-17(32(22,27)28)10-19(18)31-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H2,22,27,28)(H,23,24,26)/t13-,14+
InChIKeyGPPPCHYKLDVMTF-OKILXGFUSA-N
XLogP2.86
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 2308187
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4643790
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2425187
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(6-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 41043736
N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043749
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4303636
4-iodo-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 5151234
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41232975
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 41038013
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3329820

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (CID 27602452) is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)cc2)C1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is GPPPCHYKLDVMTF-OKILXGFUSA-N. The full InChI is InChI=1S/C21H24N4O5S3/c1-13-9-14(2)12-25(11-13)33(29,30)16-5-3-15(4-6-16)20(26)24-21-23-18-8-7-17(32(22,27)28)10-19(18)31-21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H2,22,27,28)(H,23,24,26)/t13-,14+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 508.65 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 27602452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).