N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide

C26H29N3O3S — CID 46070987

IUPACN-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
SMILESCc1ccc(C)c(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C26H29N3O3S/c1-19-10-12-21(3)22(16-19)18-28-14-7-15-29(26(28)30)25-13-11-20(2)17-24(25)27-33(31,32)23-8-5-4-6-9-23/h4-6,8-13,16-17,27H,7,14-15,18H2,1-3H3
InChIKeyZYIICSOCALOMTO-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.24
Rot. Bonds6

About N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide

N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide (PubChem CID 46070987) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
PubChem CID46070987
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
SMILESCc1ccc(C)c(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C26H29N3O3S/c1-19-10-12-21(3)22(16-19)18-28-14-7-15-29(26(28)30)25-13-11-20(2)17-24(25)27-33(31,32)23-8-5-4-6-9-23/h4-6,8-13,16-17,27H,7,14-15,18H2,1-3H3
InChIKeyZYIICSOCALOMTO-UHFFFAOYSA-N
XLogP5.24
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372743
Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[(phenylamino)carbonyl]propylamino]-1-piperidinyl]butyl]-
CID 478444
4-[(3,4-dimethylphenyl)sulfonyl]-N-methyl-N-(4-methylphenyl)-1-piperazinecarboxamide
CID 991665
N-methyl-N-(4-methylphenyl)-4-(2-naphthylsulfonyl)-1-piperazinecarboxamide
CID 1302058
2-(2,5-dimethylphenyl)-4-(2-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033692
4-(4-tert-butylphenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187639
1-[2-(4-Benzhydrylpiperazin-1-yl)ethyl]-3-(4-sulfamoylphenyl)urea
CID 137636981
4-(benzenesulfonyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 6468179
4-(benzenesulfonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 6467955
2-(4-isopropylphenyl)-4-(3-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033754
4-(2-methylbenzyl)-2-(4-methylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 2151531
N-(3,4-dimethylphenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 8122343

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The IUPAC name of N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide (CID 46070987) is N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide is Cc1ccc(C)c(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccccc3)C2=O)c1.
What is the InChIKey of N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The InChIKey is ZYIICSOCALOMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-19-10-12-21(3)22(16-19)18-28-14-7-15-29(26(28)30)25-13-11-20(2)17-24(25)27-33(31,32)23-8-5-4-6-9-23/h4-6,8-13,16-17,27H,7,14-15,18H2,1-3H3.
What are the key properties of N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 46070987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).