(2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene

C29H40BrNO5S — CID 139050247

IUPAC(2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene
SMILESCC1(C)COCC(C)(C)CO/C(c2ccccc2)=C\N(S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)COC1
InChIInChI=1S/C29H40BrNO5S/c1-27(2)17-31(37(32,33)25-14-12-24(30)13-15-25)16-26(23-10-8-7-9-11-23)36-22-29(5,6)21-35-20-28(3,4)19-34-18-27/h7-16H,17-22H2,1-6H3/b26-16-
InChIKeyOMVWRMKWWJSLGH-QQXSKIMKSA-N
MW594.61 g/mol
LogP6.58
Rot. Bonds3

About (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene

(2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene (PubChem CID 139050247) has the molecular formula C29H40BrNO5S and a molecular weight of 594.61 g/mol. Its IUPAC name is (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene.

Molecular Properties

Compound Name(2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene
PubChem CID139050247
Molecular FormulaC29H40BrNO5S
Molecular Weight594.61 g/mol
Exact Mass593.18
IUPAC Name(2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene
SMILESCC1(C)COCC(C)(C)CO/C(c2ccccc2)=C\N(S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)COC1
InChIInChI=1S/C29H40BrNO5S/c1-27(2)17-31(37(32,33)25-14-12-24(30)13-15-25)16-26(23-10-8-7-9-11-23)36-22-29(5,6)21-35-20-28(3,4)19-34-18-27/h7-16H,17-22H2,1-6H3/b26-16-
InChIKeyOMVWRMKWWJSLGH-QQXSKIMKSA-N
XLogP6.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene with MolForge

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Related Compounds

1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
4-bromo-2-(4-bromophenyl)sulfonyl-1H-isoquinoline
CID 132524487
(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane
CID 154868510
(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine
CID 110157070
(1S,6R)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 94036994
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
(1R,3S,4S,6S)-3,4-dibromo-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]heptane
CID 98172762
4-(4-bromophenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane
CID 4220097
(1S,6S)-7-(4-bromophenyl)sulfonyl-1-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 98554452
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
4-(4-bromophenyl)sulfonyl-5-(3,5-dimethylpiperidin-1-yl)-2-phenyl-1,3-oxazole
CID 18825443

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene?
The IUPAC name of (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene (CID 139050247) is (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene.
What is the SMILES notation for (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene?
The canonical SMILES for (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene is CC1(C)COCC(C)(C)CO/C(c2ccccc2)=C\N(S(=O)(=O)c2ccc(Br)cc2)CC(C)(C)COC1.
What is the InChIKey of (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene?
The InChIKey is OMVWRMKWWJSLGH-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H40BrNO5S/c1-27(2)17-31(37(32,33)25-14-12-24(30)13-15-25)16-26(23-10-8-7-9-11-23)36-22-29(5,6)21-35-20-28(3,4)19-34-18-27/h7-16H,17-22H2,1-6H3/b26-16-.
What are the key properties of (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene?
(2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene has a molecular weight of 594.61 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(4-bromophenyl)sulfonyl-6,6,10,10,14,14-hexamethyl-2-phenyl-1,8,12-trioxa-4-azacyclopentadec-2-ene is sourced from PubChem (CID 139050247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).