3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C19H21ClN4O4S — CID 118170474

IUPAC3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)
InChIKeyUSDLDJOPUXHGLC-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.62
Rot. Bonds7

About 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118170474) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118170474
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC Name3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)
InChIKeyUSDLDJOPUXHGLC-UHFFFAOYSA-N
XLogP2.62
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118170474) is 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is USDLDJOPUXHGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 436.92 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118170474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).