(12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C21H24N4O5S — CID 163217378

IUPAC(12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCCN1C(=O)[C@](C)(COC)Nc2c1cnc1c2ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N4O5S/c1-21(14-30-3)20(26)24(11-12-29-2)17-13-22-19-16(18(17)23-21)9-10-25(19)31(27,28)15-7-5-4-6-8-15/h4-10,13,23H,11-12,14H2,1-3H3/t21-/m0/s1
InChIKeyQNRCFFFZFVSUGJ-NRFANRHFSA-N
MW444.51 g/mol
LogP2.08
Rot. Bonds7

About (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

(12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 163217378) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name(12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID163217378
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name(12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCCN1C(=O)[C@](C)(COC)Nc2c1cnc1c2ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N4O5S/c1-21(14-30-3)20(26)24(11-12-29-2)17-13-22-19-16(18(17)23-21)9-10-25(19)31(27,28)15-7-5-4-6-8-15/h4-10,13,23H,11-12,14H2,1-3H3/t21-/m0/s1
InChIKeyQNRCFFFZFVSUGJ-NRFANRHFSA-N
XLogP2.08
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 163217378) is (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COCCN1C(=O)[C@](C)(COC)Nc2c1cnc1c2ccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is QNRCFFFZFVSUGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-21(14-30-3)20(26)24(11-12-29-2)17-13-22-19-16(18(17)23-21)9-10-25(19)31(27,28)15-7-5-4-6-8-15/h4-10,13,23H,11-12,14H2,1-3H3/t21-/m0/s1.
What are the key properties of (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
(12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 444.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-5-(benzenesulfonyl)-10-(2-methoxyethyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 163217378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).