tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate

C32H50F2N8O9S3 — CID 158997193

IUPACtert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(N)(=O)=O)CC1.COc1cc(NS(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C22H29F2N5O5S2.C10H21N3O4S/c1-22(2,3)34-21(30)28-9-6-10-29(12-11-28)36(31,32)27-17-13-18(33-4)26-20(25-17)35-14-15-7-5-8-16(23)19(15)24;1-10(2,3)17-9(14)12-5-4-6-13(8-7-12)18(11,15)16/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,25,26,27);4-8H2,1-3H3,(H2,11,15,16)
InChIKeyJQWNMDGEQHFZIK-UHFFFAOYSA-N
MW825.00 g/mol
LogP3.79
Rot. Bonds8

About tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate

tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate (PubChem CID 158997193) has the molecular formula C32H50F2N8O9S3 and a molecular weight of 825.00 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate
PubChem CID158997193
Molecular FormulaC32H50F2N8O9S3
Molecular Weight825.00 g/mol
Exact Mass824.28
IUPAC Nametert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(S(N)(=O)=O)CC1.COc1cc(NS(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C22H29F2N5O5S2.C10H21N3O4S/c1-22(2,3)34-21(30)28-9-6-10-29(12-11-28)36(31,32)27-17-13-18(33-4)26-20(25-17)35-14-15-7-5-8-16(23)19(15)24;1-10(2,3)17-9(14)12-5-4-6-13(8-7-12)18(11,15)16/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,25,26,27);4-8H2,1-3H3,(H2,11,15,16)
InChIKeyJQWNMDGEQHFZIK-UHFFFAOYSA-N
XLogP3.79
TPSA206.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.00
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 123230295
2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 67105723
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 59558826
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide
CID 59558842
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide
CID 59558819
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 130425138
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 67051487
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide
CID 59149648
[1-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3-hydroxy-2-methylpropoxy]pyrimidin-4-yl]-2-methylpropan-2-yl] 4-sulfamoylpiperazine-1-carboxylate
CID 67969931
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide
CID 59558755
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide
CID 59558763
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
CID 67168290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate (CID 158997193) is tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(S(N)(=O)=O)CC1.COc1cc(NS(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate?
The InChIKey is JQWNMDGEQHFZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O5S2.C10H21N3O4S/c1-22(2,3)34-21(30)28-9-6-10-29(12-11-28)36(31,32)27-17-13-18(33-4)26-20(25-17)35-14-15-7-5-8-16(23)19(15)24;1-10(2,3)17-9(14)12-5-4-6-13(8-7-12)18(11,15)16/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,25,26,27);4-8H2,1-3H3,(H2,11,15,16).
What are the key properties of tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate has a molecular weight of 825.00 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 158997193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).