N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

C16H21N3O6S — CID 5310476

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC
InChIInChI=1S/C16H21N3O6S/c1-18-10-14(15(20)19(2)16(18)21)26(22,23)17-8-7-11-5-6-12(24-3)13(9-11)25-4/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyKFIILRAASLPMCI-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.38
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 5310476) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID5310476
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC
InChIInChI=1S/C16H21N3O6S/c1-18-10-14(15(20)19(2)16(18)21)26(22,23)17-8-7-11-5-6-12(24-3)13(9-11)25-4/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyKFIILRAASLPMCI-UHFFFAOYSA-N
XLogP-0.38
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (CID 5310476) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is KFIILRAASLPMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-18-10-14(15(20)19(2)16(18)21)26(22,23)17-8-7-11-5-6-12(24-3)13(9-11)25-4/h5-6,9-10,17H,7-8H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 383.43 g/mol, XLogP of -0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 5310476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).