ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

C27H29N3O4S — CID 44724009

IUPACethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=CC2(C)CCCN3CCc4c(n1c1cccc(NS(=O)(=O)c5ccccc5)c41)C32
InChIInChI=1S/C27H29N3O4S/c1-3-34-26(31)22-17-27(2)14-8-15-29-16-13-19-23-20(28-35(32,33)18-9-5-4-6-10-18)11-7-12-21(23)30(22)24(19)25(27)29/h4-7,9-12,17,25,28H,3,8,13-16H2,1-2H3
InChIKeyATZAJBHVZRCWDV-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.56
Rot. Bonds5

About ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (PubChem CID 44724009) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
PubChem CID44724009
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Nameethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=CC2(C)CCCN3CCc4c(n1c1cccc(NS(=O)(=O)c5ccccc5)c41)C32
InChIInChI=1S/C27H29N3O4S/c1-3-34-26(31)22-17-27(2)14-8-15-29-16-13-19-23-20(28-35(32,33)18-9-5-4-6-10-18)11-7-12-21(23)30(22)24(19)25(27)29/h4-7,9-12,17,25,28H,3,8,13-16H2,1-2H3
InChIKeyATZAJBHVZRCWDV-UHFFFAOYSA-N
XLogP4.56
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The IUPAC name of ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (CID 44724009) is ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is CCOC(=O)C1=CC2(C)CCCN3CCc4c(n1c1cccc(NS(=O)(=O)c5ccccc5)c41)C32.
What is the InChIKey of ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The InChIKey is ATZAJBHVZRCWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-34-26(31)22-17-27(2)14-8-15-29-16-13-19-23-20(28-35(32,33)18-9-5-4-6-10-18)11-7-12-21(23)30(22)24(19)25(27)29/h4-7,9-12,17,25,28H,3,8,13-16H2,1-2H3.
What are the key properties of ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfonamido)-15-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 44724009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).