(1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane

C21H29NO4S — CID 10363058

IUPAC(1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane
SMILESC[C@@H]1ON2[C@@H]3[C@H]4CC[C@@](C)([C@@H]3O[C@@]2(C)[C@H]1S(=O)(=O)c1ccccc1)C4(C)C
InChIInChI=1S/C21H29NO4S/c1-13-18(27(23,24)14-9-7-6-8-10-14)21(5)22(26-13)16-15-11-12-20(4,17(16)25-21)19(15,2)3/h6-10,13,15-18H,11-12H2,1-5H3/t13-,15+,16+,17+,18-,20-,21-/m0/s1
InChIKeyOFBWQRMXHMSNEH-RXUDORDSSA-N
MW391.53 g/mol
LogP3.40
Rot. Bonds2

About (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane

(1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane (PubChem CID 10363058) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane.

Molecular Properties

Compound Name(1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane
PubChem CID10363058
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name(1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane
SMILESC[C@@H]1ON2[C@@H]3[C@H]4CC[C@@](C)([C@@H]3O[C@@]2(C)[C@H]1S(=O)(=O)c1ccccc1)C4(C)C
InChIInChI=1S/C21H29NO4S/c1-13-18(27(23,24)14-9-7-6-8-10-14)21(5)22(26-13)16-15-11-12-20(4,17(16)25-21)19(15,2)3/h6-10,13,15-18H,11-12H2,1-5H3/t13-,15+,16+,17+,18-,20-,21-/m0/s1
InChIKeyOFBWQRMXHMSNEH-RXUDORDSSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane?
The IUPAC name of (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane (CID 10363058) is (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane.
What is the SMILES notation for (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane?
The canonical SMILES for (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane is C[C@@H]1ON2[C@@H]3[C@H]4CC[C@@](C)([C@@H]3O[C@@]2(C)[C@H]1S(=O)(=O)c1ccccc1)C4(C)C.
What is the InChIKey of (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane?
The InChIKey is OFBWQRMXHMSNEH-RXUDORDSSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-13-18(27(23,24)14-9-7-6-8-10-14)21(5)22(26-13)16-15-11-12-20(4,17(16)25-21)19(15,2)3/h6-10,13,15-18H,11-12H2,1-5H3/t13-,15+,16+,17+,18-,20-,21-/m0/s1.
What are the key properties of (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane?
(1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane has a molecular weight of 391.53 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7S,9S,10R)-6-(benzenesulfonyl)-5,7,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane is sourced from PubChem (CID 10363058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).