3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid

C25H26N4O4S — CID 142796748

IUPAC3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O4S/c1-17-9-10-18(13-20(17)16-28(2)34(32,33)21-7-5-4-6-8-21)14-22(25(30)31)19-11-12-24-23(15-19)26-27-29(24)3/h4-13,15,22H,14,16H2,1-3H3,(H,30,31)
InChIKeyWDAHRDVHNATSRQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.51
Rot. Bonds8

About 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 142796748) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID142796748
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N4O4S/c1-17-9-10-18(13-20(17)16-28(2)34(32,33)21-7-5-4-6-8-21)14-22(25(30)31)19-11-12-24-23(15-19)26-27-29(24)3/h4-13,15,22H,14,16H2,1-3H3,(H,30,31)
InChIKeyWDAHRDVHNATSRQ-UHFFFAOYSA-N
XLogP3.51
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 152548050
3-[4-chloro-3-[[ethyl(pyridin-3-ylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 118169860
N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid
CID 158223735
methyl 3-[3-[[(2-butan-2-ylphenyl)sulfanyl-propylamino]methyl]-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 144867404
1-methyl-5-(2-methylpropyl)benzotriazole
CID 59731307
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22771414
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
CID 100556280
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
CID 176987563
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
CID 162464541
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 92871359
2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 82160556

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid (CID 142796748) is 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid is Cc1ccc(CC(C(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is WDAHRDVHNATSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-17-9-10-18(13-20(17)16-28(2)34(32,33)21-7-5-4-6-8-21)14-22(25(30)31)19-11-12-24-23(15-19)26-27-29(24)3/h4-13,15,22H,14,16H2,1-3H3,(H,30,31).
What are the key properties of 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 478.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-methylphenyl]-2-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 142796748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).