3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C26H28N4O5S — CID 118170044

IUPAC3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
InChIInChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)
InChIKeyVVWDXVKKAYFKNL-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.71
Rot. Bonds9

About 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118170044) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118170044
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Name3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
InChIInChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)
InChIKeyVVWDXVKKAYFKNL-UHFFFAOYSA-N
XLogP3.71
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 118170044) is 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12.
What is the InChIKey of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is VVWDXVKKAYFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32).
What are the key properties of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 508.60 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118170044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).