methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate

C18H19N5O4S — CID 75937370

IUPACmethyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccc(-n2cnnn2)c1)c1ccc(C)cc1
InChIInChI=1S/C18H19N5O4S/c1-13-6-8-14(9-7-13)17(11-18(24)27-2)20-28(25,26)16-5-3-4-15(10-16)23-12-19-21-22-23/h3-10,12,17,20H,11H2,1-2H3
InChIKeyDWHQCWJLYNWWJE-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.55
Rot. Bonds7

About methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate

methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate (PubChem CID 75937370) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate
PubChem CID75937370
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Namemethyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccc(-n2cnnn2)c1)c1ccc(C)cc1
InChIInChI=1S/C18H19N5O4S/c1-13-6-8-14(9-7-13)17(11-18(24)27-2)20-28(25,26)16-5-3-4-15(10-16)23-12-19-21-22-23/h3-10,12,17,20H,11H2,1-2H3
InChIKeyDWHQCWJLYNWWJE-UHFFFAOYSA-N
XLogP1.55
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate
CID 167859779
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
CID 38255043
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
3-methyl-N-[3-(tetrazol-1-yl)phenyl]sulfonylthiophene-2-carboxamide
CID 78793725
ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7044296
methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
CID 60548931
4-phenyl-2-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]benzoic acid
CID 146601229
N-(2,4-dimethoxyphenyl)-2-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]benzamide
CID 71346601
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 25469917

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate (CID 75937370) is methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate is COC(=O)CC(NS(=O)(=O)c1cccc(-n2cnnn2)c1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate?
The InChIKey is DWHQCWJLYNWWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-13-6-8-14(9-7-13)17(11-18(24)27-2)20-28(25,26)16-5-3-4-15(10-16)23-12-19-21-22-23/h3-10,12,17,20H,11H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate?
methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate has a molecular weight of 401.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 75937370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).