(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C24H30N2O4S — CID 97441427

IUPAC(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOc1ccc(CN2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC4CC4)[C@H]3CC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-29-20-10-8-18(9-11-20)16-25-14-12-21-22(13-15-25)30-23-4-2-3-5-24(23)31(27,28)26(21)17-19-6-7-19/h2-5,8-11,19,21-22H,6-7,12-17H2,1H3/t21-,22-/m0/s1
InChIKeyYGBDENYCGTYSDJ-VXKWHMMOSA-N
MW442.58 g/mol
LogP3.52
Rot. Bonds5

About (1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 97441427) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-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)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID97441427
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOc1ccc(CN2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC4CC4)[C@H]3CC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-29-20-10-8-18(9-11-20)16-25-14-12-21-22(13-15-25)30-23-4-2-3-5-24(23)31(27,28)26(21)17-19-6-7-19/h2-5,8-11,19,21-22H,6-7,12-17H2,1H3/t21-,22-/m0/s1
InChIKeyYGBDENYCGTYSDJ-VXKWHMMOSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(1R,11R)-10-(cyclopropylmethyl)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779268
(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-[(4-chlorophenyl)methyl]-10-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812154
(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124796362
(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,11S)-10-(cyclopropylmethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
CID 97441418
(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124790396
(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
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
1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
CID 124802590

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-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)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 97441427) is (1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-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)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-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)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is COc1ccc(CN2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC4CC4)[C@H]3CC2)cc1.
What is the InChIKey of (1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is YGBDENYCGTYSDJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-29-20-10-8-18(9-11-20)16-25-14-12-21-22(13-15-25)30-23-4-2-3-5-24(23)31(27,28)26(21)17-19-6-7-19/h2-5,8-11,19,21-22H,6-7,12-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-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 442.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-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 97441427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).