3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

C25H26ClN3O3S — CID 42869262

IUPAC3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(N2CCCN(C(C)c3ccccc3)C2=O)c(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H26ClN3O3S/c1-18-12-13-24(23(16-18)27-33(31,32)22-11-6-10-21(26)17-22)29-15-7-14-28(25(29)30)19(2)20-8-4-3-5-9-20/h3-6,8-13,16-17,19,27H,7,14-15H2,1-2H3
InChIKeyQSOLIMURHPDPOM-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.84
Rot. Bonds6

About 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide

3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 42869262) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
PubChem CID42869262
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(N2CCCN(C(C)c3ccccc3)C2=O)c(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H26ClN3O3S/c1-18-12-13-24(23(16-18)27-33(31,32)22-11-6-10-21(26)17-22)29-15-7-14-28(25(29)30)19(2)20-8-4-3-5-9-20/h3-6,8-13,16-17,19,27H,7,14-15H2,1-2H3
InChIKeyQSOLIMURHPDPOM-UHFFFAOYSA-N
XLogP5.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
CID 46070987
3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46071610
3-amino-N-[1-(1-phenylethyl)-3,4-dihydro-2H-pyridin-6-yl]benzenesulfonamide
CID 57051799
3-chloro-N-(2-methylphenyl)benzenesulfonamide
CID 26952259
4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46070963
N-(2-benzoyl-4-methylphenyl)-3-chlorobenzenesulfonamide
CID 91653506
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
CID 42869807
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285
N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]ethanesulfonamide
CID 42869249
1-(3-chlorophenyl)sulfonyl-4-[(S)-(4-methylphenyl)-phenylmethyl]piperazine
CID 92770848

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 42869262) is 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is Cc1ccc(N2CCCN(C(C)c3ccccc3)C2=O)c(NS(=O)(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The InChIKey is QSOLIMURHPDPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-18-12-13-24(23(16-18)27-33(31,32)22-11-6-10-21(26)17-22)29-15-7-14-28(25(29)30)19(2)20-8-4-3-5-9-20/h3-6,8-13,16-17,19,27H,7,14-15H2,1-2H3.
What are the key properties of 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 484.02 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 42869262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).