N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide

C23H28N6O5S — CID 25409293

IUPACN-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
SMILESCOc1cc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)C[C@@H]2CCCO2)ccc1-n1cnnn1
InChIInChI=1S/C23H28N6O5S/c1-16-6-4-7-17(2)23(16)25-22(30)14-28(13-18-8-5-11-34-18)35(31,32)19-9-10-20(21(12-19)33-3)29-15-24-26-27-29/h4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1-3H3,(H,25,30)/t18-/m0/s1
InChIKeyQPRNUHWGVKXIGQ-SFHVURJKSA-N
MW500.58 g/mol
LogP2.10
Rot. Bonds9

About N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide

N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (PubChem CID 25409293) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
PubChem CID25409293
Molecular FormulaC23H28N6O5S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC NameN-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
SMILESCOc1cc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)C[C@@H]2CCCO2)ccc1-n1cnnn1
InChIInChI=1S/C23H28N6O5S/c1-16-6-4-7-17(2)23(16)25-22(30)14-28(13-18-8-5-11-34-18)35(31,32)19-9-10-20(21(12-19)33-3)29-15-24-26-27-29/h4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1-3H3,(H,25,30)/t18-/m0/s1
InChIKeyQPRNUHWGVKXIGQ-SFHVURJKSA-N
XLogP2.10
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
CID 3189971
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1439526
N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 45352760
N-(4-methyl-1,3-thiazol-2-yl)-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 5003462
N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 17349606
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 55352557
N-[1,4-bis(4-methoxyphenyl)imidazol-2-yl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 98442109
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51725760
N-methyl-N-(oxan-2-ylmethyl)-3-(tetrazol-1-yl)benzenesulfonamide
CID 86854844
N-(3-methylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149674
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55331477
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 113160319

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (CID 25409293) is N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is COc1cc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)C[C@@H]2CCCO2)ccc1-n1cnnn1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide?
The InChIKey is QPRNUHWGVKXIGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-16-6-4-7-17(2)23(16)25-22(30)14-28(13-18-8-5-11-34-18)35(31,32)19-9-10-20(21(12-19)33-3)29-15-24-26-27-29/h4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1-3H3,(H,25,30)/t18-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide?
N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide has a molecular weight of 500.58 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 25409293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).