N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C30H36FN5O4S — CID 170667492

IUPACN-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4CCC(F)CC4)CC3)c2)n1
InChIInChI=1S/C30H36FN5O4S/c1-20-6-3-7-21(2)28(20)26-19-27(37)33-30(32-26)34-41(39,40)25-9-4-8-22(18-25)29(38)36-15-5-14-35(16-17-36)24-12-10-23(31)11-13-24/h3-4,6-9,18-19,23-24H,5,10-17H2,1-2H3,(H2,32,33,34,37)
InChIKeyLDDCEFKILUFXSI-UHFFFAOYSA-N
MW581.71 g/mol
LogP4.28
Rot. Bonds6

About N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 170667492) has the molecular formula C30H36FN5O4S and a molecular weight of 581.71 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID170667492
Molecular FormulaC30H36FN5O4S
Molecular Weight581.71 g/mol
Exact Mass581.25
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4CCC(F)CC4)CC3)c2)n1
InChIInChI=1S/C30H36FN5O4S/c1-20-6-3-7-21(2)28(20)26-19-27(37)33-30(32-26)34-41(39,40)25-9-4-8-22(18-25)29(38)36-15-5-14-35(16-17-36)24-12-10-23(31)11-13-24/h3-4,6-9,18-19,23-24H,5,10-17H2,1-2H3,(H2,32,33,34,37)
InChIKeyLDDCEFKILUFXSI-UHFFFAOYSA-N
XLogP4.28
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 170667381
3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide
CID 163246310
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-methyl-N-[4-(propan-2-ylamino)cyclohexyl]benzamide
CID 170418644
3-[(7R)-4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide;molecular hydrogen
CID 163246473
N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 163243759
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 170412146
3-fluoro-4-methyl-N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 56544184
N-methyl-3-[[4-(2-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 170411201
3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide
CID 167014046
3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,6-difluorophenyl)benzenesulfonamide
CID 46851142
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 170667492) is N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is Cc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4CCC(F)CC4)CC3)c2)n1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is LDDCEFKILUFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4S/c1-20-6-3-7-21(2)28(20)26-19-27(37)33-30(32-26)34-41(39,40)25-9-4-8-22(18-25)29(38)36-15-5-14-35(16-17-36)24-12-10-23(31)11-13-24/h3-4,6-9,18-19,23-24H,5,10-17H2,1-2H3,(H2,32,33,34,37).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 581.71 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-[4-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 170667492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).