(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide

C22H20N4O4S2 — CID 92661951

IUPAC(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
SMILESCOc1ccccc1CNC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C22H20N4O4S2/c1-30-18-12-6-5-10-16(18)14-23-22(27)20(15-8-3-2-4-9-15)26-32(28,29)19-13-7-11-17-21(19)25-31-24-17/h2-13,20,26H,14H2,1H3,(H,23,27)/t20-/m1/s1
InChIKeyXKIOMEMKEYHYNB-HXUWFJFHSA-N
MW468.56 g/mol
LogP3.04
Rot. Bonds8

About (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide

(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide (PubChem CID 92661951) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
PubChem CID92661951
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
SMILESCOc1ccccc1CNC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C22H20N4O4S2/c1-30-18-12-6-5-10-16(18)14-23-22(27)20(15-8-3-2-4-9-15)26-32(28,29)19-13-7-11-17-21(19)25-31-24-17/h2-13,20,26H,14H2,1H3,(H,23,27)/t20-/m1/s1
InChIKeyXKIOMEMKEYHYNB-HXUWFJFHSA-N
XLogP3.04
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 6619568
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 15993019
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 20862186
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 20862203
(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate
CID 7290065
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
N-[(2-methoxyphenyl)methyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide (CID 92661951) is (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide is COc1ccccc1CNC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1.
What is the InChIKey of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide?
The InChIKey is XKIOMEMKEYHYNB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-30-18-12-6-5-10-16(18)14-23-22(27)20(15-8-3-2-4-9-15)26-32(28,29)19-13-7-11-17-21(19)25-31-24-17/h2-13,20,26H,14H2,1H3,(H,23,27)/t20-/m1/s1.
What are the key properties of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide?
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide has a molecular weight of 468.56 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 92661951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).