(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C24H32N2O3S — CID 97441288

IUPAC(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCc1ccccc1CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC(C)C)[C@H]2CC1
InChIInChI=1S/C24H32N2O3S/c1-18(2)16-26-21-12-14-25(17-20-9-5-4-8-19(20)3)15-13-22(21)29-23-10-6-7-11-24(23)30(26,27)28/h4-11,18,21-22H,12-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyBJOOFOXVYAFUCH-VXKWHMMOSA-N
MW428.60 g/mol
LogP4.07
Rot. Bonds4

About (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 97441288) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID97441288
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCc1ccccc1CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC(C)C)[C@H]2CC1
InChIInChI=1S/C24H32N2O3S/c1-18(2)16-26-21-12-14-25(17-20-9-5-4-8-19(20)3)15-13-22(21)29-23-10-6-7-11-24(23)30(26,27)28/h4-11,18,21-22H,12-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyBJOOFOXVYAFUCH-VXKWHMMOSA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,11R)-14-[(2-fluorophenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124823882
(1R,11R)-14-[(4-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124811752
(1R,11R)-14-[(3-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124792071
(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124831103
(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 125255467
(1R,11R)-10-(cyclopropylmethyl)-14-[(4-methylphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124818250
[(1S,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1H-pyrrol-2-yl)methanone
CID 134690500
[(1R,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1-methylpyrrol-2-yl)methanone
CID 124821294
(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812493
1-[(1R,11R)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-methylpropan-1-one
CID 124821685
methyl 2-[(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]acetate
CID 124825977
1-[(1S,11S)-10-benzyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-3-methylbutan-1-one
CID 97441381

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 97441288) is (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is Cc1ccccc1CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC(C)C)[C@H]2CC1.
What is the InChIKey of (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is BJOOFOXVYAFUCH-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-18(2)16-26-21-12-14-25(17-20-9-5-4-8-19(20)3)15-13-22(21)29-23-10-6-7-11-24(23)30(26,27)28/h4-11,18,21-22H,12-17H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 428.60 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 97441288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).