(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane

C29H42N2O8S2 — CID 155638344

IUPAC(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
SMILESCc1ccc(S(=O)(=O)N2CCOCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCO[C@@H]3CCC[C@H]3OCC2)cc1
InChIInChI=1S/C29H42N2O8S2/c1-24-6-10-26(11-7-24)40(32,33)30-14-18-36-22-23-37-19-15-31(41(34,35)27-12-8-25(2)9-13-27)17-21-39-29-5-3-4-28(29)38-20-16-30/h6-13,28-29H,3-5,14-23H2,1-2H3/t28-,29-/m1/s1
InChIKeyYYLZCDJIKHONMR-FQLXRVMXSA-N
MW610.80 g/mol
LogP2.99
Rot. Bonds4

About (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane

(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane (PubChem CID 155638344) has the molecular formula C29H42N2O8S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane.

Molecular Properties

Compound Name(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
PubChem CID155638344
Molecular FormulaC29H42N2O8S2
Molecular Weight610.80 g/mol
Exact Mass610.24
IUPAC Name(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
SMILESCc1ccc(S(=O)(=O)N2CCOCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCO[C@@H]3CCC[C@H]3OCC2)cc1
InChIInChI=1S/C29H42N2O8S2/c1-24-6-10-26(11-7-24)40(32,33)30-14-18-36-22-23-37-19-15-31(41(34,35)27-12-8-25(2)9-13-27)17-21-39-29-5-3-4-28(29)38-20-16-30/h6-13,28-29H,3-5,14-23H2,1-2H3/t28-,29-/m1/s1
InChIKeyYYLZCDJIKHONMR-FQLXRVMXSA-N
XLogP2.99
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.80
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-(4-methylphenyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 110326567
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934

Frequently Asked Questions

What is the IUPAC name of (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane?
The IUPAC name of (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane (CID 155638344) is (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane.
What is the SMILES notation for (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane?
The canonical SMILES for (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane is Cc1ccc(S(=O)(=O)N2CCOCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCO[C@@H]3CCC[C@H]3OCC2)cc1.
What is the InChIKey of (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane?
The InChIKey is YYLZCDJIKHONMR-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H42N2O8S2/c1-24-6-10-26(11-7-24)40(32,33)30-14-18-36-22-23-37-19-15-31(41(34,35)27-12-8-25(2)9-13-27)17-21-39-29-5-3-4-28(29)38-20-16-30/h6-13,28-29H,3-5,14-23H2,1-2H3/t28-,29-/m1/s1.
What are the key properties of (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane?
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane has a molecular weight of 610.80 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane is sourced from PubChem (CID 155638344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).