benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate

C28H24N2O4S — CID 101434779

IUPACbenzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C2C=CN(C(=O)OCc4ccccc4)C3C2)cc1
InChIInChI=1S/C28H24N2O4S/c1-19-10-12-22(13-11-19)35(32,33)30-17-24-26-16-21(23-8-5-9-25(30)27(23)24)14-15-29(26)28(31)34-18-20-6-3-2-4-7-20/h2-15,17,21,26H,16,18H2,1H3
InChIKeyRSLILHOFCQUHAP-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.88
Rot. Bonds4

About benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate

benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate (PubChem CID 101434779) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate
PubChem CID101434779
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Namebenzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C2C=CN(C(=O)OCc4ccccc4)C3C2)cc1
InChIInChI=1S/C28H24N2O4S/c1-19-10-12-22(13-11-19)35(32,33)30-17-24-26-16-21(23-8-5-9-25(30)27(23)24)14-15-29(26)28(31)34-18-20-6-3-2-4-7-20/h2-15,17,21,26H,16,18H2,1H3
InChIKeyRSLILHOFCQUHAP-UHFFFAOYSA-N
XLogP5.88
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate?
The IUPAC name of benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate (CID 101434779) is benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate.
What is the SMILES notation for benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate?
The canonical SMILES for benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate is Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C2C=CN(C(=O)OCc4ccccc4)C3C2)cc1.
What is the InChIKey of benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate?
The InChIKey is RSLILHOFCQUHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-19-10-12-22(13-11-19)35(32,33)30-17-24-26-16-21(23-8-5-9-25(30)27(23)24)14-15-29(26)28(31)34-18-20-6-3-2-4-7-20/h2-15,17,21,26H,16,18H2,1H3.
What are the key properties of benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate?
benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate is sourced from PubChem (CID 101434779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).