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

C24H21ClN4O3S — CID 42869211

IUPAC3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1CN1CCCN(c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)C1=O
InChIInChI=1S/C24H21ClN4O3S/c25-20-8-3-11-23(14-20)33(31,32)27-21-9-4-10-22(15-21)29-13-5-12-28(24(29)30)17-19-7-2-1-6-18(19)16-26/h1-4,6-11,14-15,27H,5,12-13,17H2
InChIKeySFKZYUOYDOPLOI-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.84
Rot. Bonds6

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

3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (PubChem CID 42869211) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
PubChem CID42869211
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1CN1CCCN(c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)C1=O
InChIInChI=1S/C24H21ClN4O3S/c25-20-8-3-11-23(14-20)33(31,32)27-21-9-4-10-22(15-21)29-13-5-12-28(24(29)30)17-19-7-2-1-6-18(19)16-26/h1-4,6-11,14-15,27H,5,12-13,17H2
InChIKeySFKZYUOYDOPLOI-UHFFFAOYSA-N
XLogP4.84
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46069991
N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide
CID 46070002
4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869228
4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46070914
N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869290
N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 46070010
2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 42868655
N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 42868656
1-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-ethylurea
CID 42869050
2-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8690706
N-[3-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
CID 42869291
N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]ethanesulfonamide
CID 46041032

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide (CID 42869211) is 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is N#Cc1ccccc1CN1CCCN(c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)C1=O.
What is the InChIKey of 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
The InChIKey is SFKZYUOYDOPLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c25-20-8-3-11-23(14-20)33(31,32)27-21-9-4-10-22(15-21)29-13-5-12-28(24(29)30)17-19-7-2-1-6-18(19)16-26/h1-4,6-11,14-15,27H,5,12-13,17H2.
What are the key properties of 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide?
3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide has a molecular weight of 480.98 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 42869211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).