3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide

C21H25N5O5S — CID 3189971

IUPAC3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCOc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1
InChIInChI=1S/C21H25N5O5S/c1-29-17-6-3-5-16(11-17)13-25(14-18-7-4-10-31-18)32(27,28)19-8-9-20(21(12-19)30-2)26-15-22-23-24-26/h3,5-6,8-9,11-12,15,18H,4,7,10,13-14H2,1-2H3
InChIKeyMDDTVTSFJIZUTM-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.05
Rot. Bonds9

About 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide

3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 3189971) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
PubChem CID3189971
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCOc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1
InChIInChI=1S/C21H25N5O5S/c1-29-17-6-3-5-16(11-17)13-25(14-18-7-4-10-31-18)32(27,28)19-8-9-20(21(12-19)30-2)26-15-22-23-24-26/h3,5-6,8-9,11-12,15,18H,4,7,10,13-14H2,1-2H3
InChIKeyMDDTVTSFJIZUTM-UHFFFAOYSA-N
XLogP2.05
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25409293
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1439526
N-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177054
N-benzyl-N-[(2-chlorophenyl)methyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177003
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51725760
N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)formamide
CID 87894906
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
N-methyl-N-(oxan-2-ylmethyl)-3-(tetrazol-1-yl)benzenesulfonamide
CID 86854844
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818496
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
4-methoxy-N-[[1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42819785
N-[(3-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 75387976

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide (CID 3189971) is 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide is COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1.
What is the InChIKey of 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is MDDTVTSFJIZUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-29-17-6-3-5-16(11-17)13-25(14-18-7-4-10-31-18)32(27,28)19-8-9-20(21(12-19)30-2)26-15-22-23-24-26/h3,5-6,8-9,11-12,15,18H,4,7,10,13-14H2,1-2H3.
What are the key properties of 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide?
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 459.53 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 3189971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).