2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide

C19H21N3O3S2 — CID 20889175

IUPAC2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide
SMILESCc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCCc3ccccc3)cc2s1
InChIInChI=1S/C19H21N3O3S2/c1-14-21-17-9-8-16(12-18(17)26-14)27(24,25)22(2)13-19(23)20-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,23)
InChIKeyGSWGLZXYDGGGKQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.58
Rot. Bonds7

About 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide

2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 20889175) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID20889175
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide
SMILESCc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCCc3ccccc3)cc2s1
InChIInChI=1S/C19H21N3O3S2/c1-14-21-17-9-8-16(12-18(17)26-14)27(24,25)22(2)13-19(23)20-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,23)
InChIKeyGSWGLZXYDGGGKQ-UHFFFAOYSA-N
XLogP2.58
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide (CID 20889175) is 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide is Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)NCCc3ccccc3)cc2s1.
What is the InChIKey of 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is GSWGLZXYDGGGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-14-21-17-9-8-16(12-18(17)26-14)27(24,25)22(2)13-19(23)20-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,23).
What are the key properties of 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide?
2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 20889175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).