N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide

C21H24ClN3O4S — CID 71027908

IUPACN-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(-c2ccc(NS(C)(=O)=O)cc2Cl)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C21H24ClN3O4S/c1-21(2,3)14-9-13(10-16(11-14)25-8-7-19(26)23-20(25)27)17-6-5-15(12-18(17)22)24-30(4,28)29/h5-6,9-12,24H,7-8H2,1-4H3,(H,23,26,27)
InChIKeyDJLXVIMMURSFAI-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.12
Rot. Bonds4

About N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide

N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide (PubChem CID 71027908) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
PubChem CID71027908
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(-c2ccc(NS(C)(=O)=O)cc2Cl)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C21H24ClN3O4S/c1-21(2,3)14-9-13(10-16(11-14)25-8-7-19(26)23-20(25)27)17-6-5-15(12-18(17)22)24-30(4,28)29/h5-6,9-12,24H,7-8H2,1-4H3,(H,23,26,27)
InChIKeyDJLXVIMMURSFAI-UHFFFAOYSA-N
XLogP4.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide
CID 67066484
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 42600064
N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
CID 87256046
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]-2-methoxy-N-methylbenzamide
CID 42599815
N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
CID 67066534
N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide
CID 67066583
N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
CID 67066379
1-[3-tert-butyl-5-[2-(4-nitrophenyl)ethenyl]phenyl]-1,3-diazinane-2,4-dione
CID 67066297
N-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methanesulfonamide
CID 46191486
1-(1-tert-butyl-4-chloroindol-6-yl)-1,3-diazinane-2,4-dione
CID 175904788
1-(4-methylsulfonylphenyl)-1,3-diazinane-2,4-dione
CID 177010511

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide (CID 71027908) is N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide is CC(C)(C)c1cc(-c2ccc(NS(C)(=O)=O)cc2Cl)cc(N2CCC(=O)NC2=O)c1.
What is the InChIKey of N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide?
The InChIKey is DJLXVIMMURSFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-21(2,3)14-9-13(10-16(11-14)25-8-7-19(26)23-20(25)27)17-6-5-15(12-18(17)22)24-30(4,28)29/h5-6,9-12,24H,7-8H2,1-4H3,(H,23,26,27).
What are the key properties of N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide?
N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide has a molecular weight of 449.96 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 71027908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).