4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C22H32N2O4S — CID 56659862

IUPAC4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)O)cc1
InChIInChI=1S/C22H32N2O4S/c1-16-9-11-18(12-10-16)29(27,28)24-15-17-5-3-13-23-14-4-6-19(22(17)23)20(24)7-2-8-21(25)26/h9-12,17,19-20,22H,2-8,13-15H2,1H3,(H,25,26)/t17-,19+,20+,22-/m0/s1
InChIKeyDDKQWRLMFGVGME-RYTRXMBJSA-N
MW420.58 g/mol
LogP3.11
Rot. Bonds6

About 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56659862) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56659862
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)O)cc1
InChIInChI=1S/C22H32N2O4S/c1-16-9-11-18(12-10-16)29(27,28)24-15-17-5-3-13-23-14-4-6-19(22(17)23)20(24)7-2-8-21(25)26/h9-12,17,19-20,22H,2-8,13-15H2,1H3,(H,25,26)/t17-,19+,20+,22-/m0/s1
InChIKeyDDKQWRLMFGVGME-RYTRXMBJSA-N
XLogP3.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56659862) is 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)O)cc1.
What is the InChIKey of 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is DDKQWRLMFGVGME-RYTRXMBJSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-16-9-11-18(12-10-16)29(27,28)24-15-17-5-3-13-23-14-4-6-19(22(17)23)20(24)7-2-8-21(25)26/h9-12,17,19-20,22H,2-8,13-15H2,1H3,(H,25,26)/t17-,19+,20+,22-/m0/s1.
What are the key properties of 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 420.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,6R,9S,13S)-7-(4-methylphenyl)sulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56659862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).