ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate

C27H30N4O5S — CID 166721998

IUPACethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CNS(=O)(=O)c2ccccc2C)c1)c1cc(O)c2c(c1)nnn2C
InChIInChI=1S/C27H30N4O5S/c1-5-36-26(33)15-22(20-13-23-27(24(32)14-20)31(4)30-29-23)19-11-10-17(2)21(12-19)16-28-37(34,35)25-9-7-6-8-18(25)3/h6-14,22,28,32H,5,15-16H2,1-4H3
InChIKeyHWZHECYYPINIJW-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.85
Rot. Bonds9

About ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate

ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate (PubChem CID 166721998) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate
PubChem CID166721998
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Nameethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CNS(=O)(=O)c2ccccc2C)c1)c1cc(O)c2c(c1)nnn2C
InChIInChI=1S/C27H30N4O5S/c1-5-36-26(33)15-22(20-13-23-27(24(32)14-20)31(4)30-29-23)19-11-10-17(2)21(12-19)16-28-37(34,35)25-9-7-6-8-18(25)3/h6-14,22,28,32H,5,15-16H2,1-4H3
InChIKeyHWZHECYYPINIJW-UHFFFAOYSA-N
XLogP3.85
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]-3-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzotriazol-5-yl]propanoate
CID 166721990
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-propan-2-ylphenyl)sulfonylamino]methyl]phenyl]propanoic acid
CID 122653361
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-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 118170818
ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 122653296
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
CID 118170836
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
3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid
CID 166958775
ethyl (3S)-3-[3-[[(4R)-8-tert-butyl-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 167319788
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid
CID 118188776
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
CID 118170302
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoate
CID 135124013

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate (CID 166721998) is ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CNS(=O)(=O)c2ccccc2C)c1)c1cc(O)c2c(c1)nnn2C.
What is the InChIKey of ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate?
The InChIKey is HWZHECYYPINIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-5-36-26(33)15-22(20-13-23-27(24(32)14-20)31(4)30-29-23)19-11-10-17(2)21(12-19)16-28-37(34,35)25-9-7-6-8-18(25)3/h6-14,22,28,32H,5,15-16H2,1-4H3.
What are the key properties of ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate?
ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate has a molecular weight of 522.63 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 166721998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).