2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid

C22H19N5O4S — CID 123220672

IUPAC2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccn3CC(=O)O)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C22H19N5O4S/c1-14-5-7-16(8-6-14)32(30,31)27-19(18-4-3-9-26(18)13-20(28)29)10-17-21-15(11-23-22(17)27)12-24-25(21)2/h3-12H,13H2,1-2H3,(H,28,29)
InChIKeyMTOWEJARBKKYKN-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.02
Rot. Bonds5

About 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid

2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid (PubChem CID 123220672) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid
PubChem CID123220672
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccn3CC(=O)O)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C22H19N5O4S/c1-14-5-7-16(8-6-14)32(30,31)27-19(18-4-3-9-26(18)13-20(28)29)10-17-21-15(11-23-22(17)27)12-24-25(21)2/h3-12H,13H2,1-2H3,(H,28,29)
InChIKeyMTOWEJARBKKYKN-UHFFFAOYSA-N
XLogP3.02
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid with MolForge

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Related Compounds

11-(2,4-dimethylphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67360638
11-(1-benzofuran-3-yl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67361438
3-methyl-10-(4-methylphenyl)sulfonyl-11-quinoxalin-6-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67362613
3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67361822
3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol
CID 58382216
4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine
CID 58382296
tert-butyl 5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-1-carboxylate;11-(5-methoxy-1H-indol-3-yl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 160680064
methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid
CID 161084377
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 177130203
4-chloro-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614716
2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 163204360
4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine
CID 67363368

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid (CID 123220672) is 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid is Cc1ccc(S(=O)(=O)n2c(-c3cccn3CC(=O)O)cc3c4c(cnc32)cnn4C)cc1.
What is the InChIKey of 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid?
The InChIKey is MTOWEJARBKKYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-14-5-7-16(8-6-14)32(30,31)27-19(18-4-3-9-26(18)13-20(28)29)10-17-21-15(11-23-22(17)27)12-24-25(21)2/h3-12H,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid?
2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid has a molecular weight of 449.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 123220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).