1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)

C59H97N9O12S3 — CID 162059765

IUPAC1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
SMILESCC1CN(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)O1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)OC(C)C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)OC(C)C2)c(C(C)C)c1
InChIInChI=1S/2C20H33N3O4S.C19H31N3O4S/c2*1-12(2)17-8-14(5)9-18(13(3)4)19(17)21-20(24)22-28(25,26)23-10-15(6)27-16(7)11-23;1-12(2)16-8-7-9-17(13(3)4)18(16)20-19(23)21-27(24,25)22-10-14(5)26-15(6)11-22/h2*8-9,12-13,15-16H,10-11H2,1-7H3,(H2,21,22,24);7-9,12-15H,10-11H2,1-6H3,(H2,20,21,23)
InChIKeyYZRCFOFBBUGDSV-UHFFFAOYSA-N
MW1220.68 g/mol
LogP10.84
Rot. Bonds15

About 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)

1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (PubChem CID 162059765) has the molecular formula C59H97N9O12S3 and a molecular weight of 1220.68 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea).

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
PubChem CID162059765
Molecular FormulaC59H97N9O12S3
Molecular Weight1220.68 g/mol
Exact Mass1219.64
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
SMILESCC1CN(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)O1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)OC(C)C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)OC(C)C2)c(C(C)C)c1
InChIInChI=1S/2C20H33N3O4S.C19H31N3O4S/c2*1-12(2)17-8-14(5)9-18(13(3)4)19(17)21-20(24)22-28(25,26)23-10-15(6)27-16(7)11-23;1-12(2)16-8-7-9-17(13(3)4)18(16)20-19(23)21-27(24,25)22-10-14(5)26-15(6)11-22/h2*8-9,12-13,15-16H,10-11H2,1-7H3,(H2,21,22,24);7-9,12-15H,10-11H2,1-6H3,(H2,20,21,23)
InChIKeyYZRCFOFBBUGDSV-UHFFFAOYSA-N
XLogP10.84
TPSA263.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.68
LogP ≤ 510.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) with MolForge

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Related Compounds

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-[2,6-di(propan-2-yl)phenyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethylpiperazin-1-yl)sulfonylurea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylurea)
CID 159017739
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402994
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 160593418
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
CID 137403689
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
1-[2,6-di(propan-2-yl)phenyl]-3-(5-methylpyrimidin-2-yl)sulfonylurea
CID 137404425
1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 137404390
1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea
CID 155120921
(2,6-dimethylphenyl) N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]sulfamate
CID 54066253
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
CID 155121072
1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 158303620

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) (CID 162059765) is 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea).
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is CC1CN(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)O1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)OC(C)C2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N2CC(C)OC(C)C2)c(C(C)C)c1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
The InChIKey is YZRCFOFBBUGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H33N3O4S.C19H31N3O4S/c2*1-12(2)17-8-14(5)9-18(13(3)4)19(17)21-20(24)22-28(25,26)23-10-15(6)27-16(7)11-23;1-12(2)16-8-7-9-17(13(3)4)18(16)20-19(23)21-27(24,25)22-10-14(5)26-15(6)11-22/h2*8-9,12-13,15-16H,10-11H2,1-7H3,(H2,21,22,24);7-9,12-15H,10-11H2,1-6H3,(H2,20,21,23).
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)?
1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) has a molecular weight of 1220.68 g/mol, XLogP of 10.84, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea) is sourced from PubChem (CID 162059765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).