4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide

C20H21N3O6S3 — CID 2553186

IUPAC4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21N3O6S3/c1-13-3-4-14(11-18(13)32(27,28)23-7-9-29-10-8-23)19(24)22-20-21-16-6-5-15(31(2,25)26)12-17(16)30-20/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,24)
InChIKeyMPNALTUQJJSHMV-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.28
Rot. Bonds5

About 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide

4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2553186) has the molecular formula C20H21N3O6S3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2553186
Molecular FormulaC20H21N3O6S3
Molecular Weight495.60 g/mol
Exact Mass495.06
IUPAC Name4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21N3O6S3/c1-13-3-4-14(11-18(13)32(27,28)23-7-9-29-10-8-23)19(24)22-20-21-16-6-5-15(31(2,25)26)12-17(16)30-20/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,24)
InChIKeyMPNALTUQJJSHMV-UHFFFAOYSA-N
XLogP2.28
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
4-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838001
4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2344495
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4107859
4-methyl-3-morpholin-4-ylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7035921
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 8503021
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30838242
4-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylbenzamide
CID 110162762
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide (CID 2553186) is 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide is Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is MPNALTUQJJSHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S3/c1-13-3-4-14(11-18(13)32(27,28)23-7-9-29-10-8-23)19(24)22-20-21-16-6-5-15(31(2,25)26)12-17(16)30-20/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,24).
What are the key properties of 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 495.60 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2553186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).