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

C32H39N5O4S — CID 170667381

IUPACN-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4CC5(CCCC5)C4)CC3)c2)n1
InChIInChI=1S/C32H39N5O4S/c1-22-8-5-9-23(2)29(22)27-19-28(38)34-31(33-27)35-42(40,41)26-11-6-10-24(18-26)30(39)37-15-7-14-36(16-17-37)25-20-32(21-25)12-3-4-13-32/h5-6,8-11,18-19,25H,3-4,7,12-17,20-21H2,1-2H3,(H2,33,34,35,38)
InChIKeyLXXOUFBNOHKTTM-UHFFFAOYSA-N
MW589.76 g/mol
LogP4.73
Rot. Bonds6

About 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

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 (PubChem CID 170667381) has the molecular formula C32H39N5O4S and a molecular weight of 589.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
PubChem CID170667381
Molecular FormulaC32H39N5O4S
Molecular Weight589.76 g/mol
Exact Mass589.27
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]-3-(4-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4CC5(CCCC5)C4)CC3)c2)n1
InChIInChI=1S/C32H39N5O4S/c1-22-8-5-9-23(2)29(22)27-19-28(38)34-31(33-27)35-42(40,41)26-11-6-10-24(18-26)30(39)37-15-7-14-36(16-17-37)25-20-32(21-25)12-3-4-13-32/h5-6,8-11,18-19,25H,3-4,7,12-17,20-21H2,1-2H3,(H2,33,34,35,38)
InChIKeyLXXOUFBNOHKTTM-UHFFFAOYSA-N
XLogP4.73
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.76
LogP ≤ 54.73
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-(4-fluorocyclohexyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 170667492
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
3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 170412146
N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 163243759
3-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfinamide
CID 167014046
N-methyl-3-[[4-(2-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 170411201
3-(4-benzyl-6-hydroxy-6-methyl-1,4-diazepane-1-carbonyl)-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163246534
2-[[3-[4-(3,3-dimethylcyclopentyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
CID 167013918
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(=O)[nH]c(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4CC5(CCCC5)C4)CC3)c2)n1.
What is the InChIKey of 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?
The InChIKey is LXXOUFBNOHKTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S/c1-22-8-5-9-23(2)29(22)27-19-28(38)34-31(33-27)35-42(40,41)26-11-6-10-24(18-26)30(39)37-15-7-14-36(16-17-37)25-20-32(21-25)12-3-4-13-32/h5-6,8-11,18-19,25H,3-4,7,12-17,20-21H2,1-2H3,(H2,33,34,35,38).
What are the key properties of 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?
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 has a molecular weight of 589.76 g/mol, XLogP of 4.73, 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-spiro[3.4]octan-2-yl-1,4-diazepane-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 170667381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).