2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide

C28H27ClN4O6S — CID 3192400

IUPAC2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide
SMILESO=C(NCC1CCCO1)C(c1ccccn1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H27ClN4O6S/c29-22-11-3-1-8-19(22)17-32(25(34)18-33-28(36)21-10-2-4-13-24(21)40(33,37)38)26(23-12-5-6-14-30-23)27(35)31-16-20-9-7-15-39-20/h1-6,8,10-14,20,26H,7,9,15-18H2,(H,31,35)
InChIKeyXHZCYPIIMFQLEK-UHFFFAOYSA-N
MW583.07 g/mol
LogP2.94
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide

2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide (PubChem CID 3192400) has the molecular formula C28H27ClN4O6S and a molecular weight of 583.07 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide
PubChem CID3192400
Molecular FormulaC28H27ClN4O6S
Molecular Weight583.07 g/mol
Exact Mass582.13
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide
SMILESO=C(NCC1CCCO1)C(c1ccccn1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H27ClN4O6S/c29-22-11-3-1-8-19(22)17-32(25(34)18-33-28(36)21-10-2-4-13-24(21)40(33,37)38)26(23-12-5-6-14-30-23)27(35)31-16-20-9-7-15-39-20/h1-6,8,10-14,20,26H,7,9,15-18H2,(H,31,35)
InChIKeyXHZCYPIIMFQLEK-UHFFFAOYSA-N
XLogP2.94
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.07
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Pyridin-4-yl-N-(tetrahydro-furan-2-ylmethyl)-2-{(2-o-tolyl-ethyl)-[2-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-acetyl]-amino}-acetamide
CID 3192413
2-{N-[(4-fluorophenyl)methyl]-2-(1,1,3-trioxo-1lambda,2-benzothiazol-2-yl)acetamido}-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
CID 3192418
N-[(2-chlorophenyl)methyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519049
N-[(2-Chlorophenyl)methyl]-2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluorobenzene-1-sulfonamide
CID 20917789
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 20917834
N-(2-chloro-4-fluorobenzyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179816
4-[[2-(2-Chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 55703338
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 55906117
(2-chloro-4-fluorophenyl)-[4-(4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 56237399
(2S)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 92342336
(2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 92342337
(2S)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 92342338

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide (CID 3192400) is 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide is O=C(NCC1CCCO1)C(c1ccccn1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide?
The InChIKey is XHZCYPIIMFQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O6S/c29-22-11-3-1-8-19(22)17-32(25(34)18-33-28(36)21-10-2-4-13-24(21)40(33,37)38)26(23-12-5-6-14-30-23)27(35)31-16-20-9-7-15-39-20/h1-6,8,10-14,20,26H,7,9,15-18H2,(H,31,35).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide?
2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide has a molecular weight of 583.07 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylacetamide is sourced from PubChem (CID 3192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).