2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid

C21H21ClN2O4S — CID 11453277

IUPAC2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
SMILESC[C@@H](c1ccc(Cl)cc1)n1c2c(c3cncc(S(C)(=O)=O)c31)CCC2CC(=O)O
InChIInChI=1S/C21H21ClN2O4S/c1-12(13-3-6-15(22)7-4-13)24-20-14(9-19(25)26)5-8-16(20)17-10-23-11-18(21(17)24)29(2,27)28/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,25,26)/t12-,14?/m0/s1
InChIKeyRITXXAIJEDGYRV-NBFOIZRFSA-N
MW432.93 g/mol
LogP4.21
Rot. Bonds5

About 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid

2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid (PubChem CID 11453277) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
PubChem CID11453277
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
SMILESC[C@@H](c1ccc(Cl)cc1)n1c2c(c3cncc(S(C)(=O)=O)c31)CCC2CC(=O)O
InChIInChI=1S/C21H21ClN2O4S/c1-12(13-3-6-15(22)7-4-13)24-20-14(9-19(25)26)5-8-16(20)17-10-23-11-18(21(17)24)29(2,27)28/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,25,26)/t12-,14?/m0/s1
InChIKeyRITXXAIJEDGYRV-NBFOIZRFSA-N
XLogP4.21
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid with MolForge

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Related Compounds

2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
CID 11430048
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11386109
[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl] acetate
CID 69091356
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
CID 66967790
2-(7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl)acetic acid
CID 69473778
2-[(1R)-6-fluoro-8-(sulfinomethyl)-9-[(1S)-1-[4-[tris(phosphanyl)methyl]phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 58120307
[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-oxoethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl] propanoate
CID 91191846
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 71132193
methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 12968207
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65055428
2-[(1S)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 6604920
2-(3-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl)acetic acid
CID 83883899

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
The IUPAC name of 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid (CID 11453277) is 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid.
What is the SMILES notation for 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
The canonical SMILES for 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid is C[C@@H](c1ccc(Cl)cc1)n1c2c(c3cncc(S(C)(=O)=O)c31)CCC2CC(=O)O.
What is the InChIKey of 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
The InChIKey is RITXXAIJEDGYRV-NBFOIZRFSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-12(13-3-6-15(22)7-4-13)24-20-14(9-19(25)26)5-8-16(20)17-10-23-11-18(21(17)24)29(2,27)28/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,25,26)/t12-,14?/m0/s1.
What are the key properties of 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid?
2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid has a molecular weight of 432.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(1S)-1-(4-chlorophenyl)ethyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid is sourced from PubChem (CID 11453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).