N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide

C25H26ClN3O4S — CID 42869807

IUPACN-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1N1CCCN(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C25H26ClN3O4S/c1-18-6-3-9-22(14-18)34(31,32)27-21-10-11-24(33-2)23(16-21)29-13-5-12-28(25(29)30)17-19-7-4-8-20(26)15-19/h3-4,6-11,14-16,27H,5,12-13,17H2,1-2H3
InChIKeyNCHDFYXKFABWNA-UHFFFAOYSA-N
MW500.02 g/mol
LogP5.29
Rot. Bonds7

About N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide

N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide (PubChem CID 42869807) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
PubChem CID42869807
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC NameN-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1N1CCCN(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C25H26ClN3O4S/c1-18-6-3-9-22(14-18)34(31,32)27-21-10-11-24(33-2)23(16-21)29-13-5-12-28(25(29)30)17-19-7-4-8-20(26)15-19/h3-4,6-11,14-16,27H,5,12-13,17H2,1-2H3
InChIKeyNCHDFYXKFABWNA-UHFFFAOYSA-N
XLogP5.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
CID 46071543
3-chloro-N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46071610
4-methoxy-N-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53284103
N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzenesulfonamide
CID 42869152
1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
CID 46070813
4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46070963
4-chloro-N-[3-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869228
N-[4-methoxy-3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 42869787
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
N-[4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 42869133
4-chloro-N-[4-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869168
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]cyclopentanecarboxamide
CID 46070254

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide (CID 42869807) is N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1N1CCCN(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
The InChIKey is NCHDFYXKFABWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-18-6-3-9-22(14-18)34(31,32)27-21-10-11-24(33-2)23(16-21)29-13-5-12-28(25(29)30)17-19-7-4-8-20(26)15-19/h3-4,6-11,14-16,27H,5,12-13,17H2,1-2H3.
What are the key properties of N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide?
N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide has a molecular weight of 500.02 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 42869807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).