N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

C22H26N4O5S — CID 45352760

IUPACN-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C
InChIInChI=1S/C22H26N4O5S/c1-14-5-3-7-18(15(14)2)23-21(27)13-26(12-16-6-4-10-31-16)32(29,30)17-8-9-19-20(11-17)25-22(28)24-19/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyLOQIMPNMWMSRMQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.28
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 45352760) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
PubChem CID45352760
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C
InChIInChI=1S/C22H26N4O5S/c1-14-5-3-7-18(15(14)2)23-21(27)13-26(12-16-6-4-10-31-16)32(29,30)17-8-9-19-20(11-17)25-22(28)24-19/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyLOQIMPNMWMSRMQ-UHFFFAOYSA-N
XLogP2.28
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 55352557
2-[(2-chloro-4-fluorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 55558930
N-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110733250
N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 39965123
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 17349606
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 86911150
N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25409293
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55331477
N-(4-methyl-1,3-thiazol-2-yl)-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 5003462

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (CID 45352760) is N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is Cc1cccc(NC(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The InChIKey is LOQIMPNMWMSRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14-5-3-7-18(15(14)2)23-21(27)13-26(12-16-6-4-10-31-16)32(29,30)17-8-9-19-20(11-17)25-22(28)24-19/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3,(H,23,27)(H2,24,25,28).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 458.54 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 45352760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).