N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide

C18H23N5O3S2 — CID 24510621

IUPACN,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide
SMILESCCc1nn2c(=O)cc(CNc3ccc(S(=O)(=O)N(CC)CC)cc3)nc2s1
InChIInChI=1S/C18H23N5O3S2/c1-4-16-21-23-17(24)11-14(20-18(23)27-16)12-19-13-7-9-15(10-8-13)28(25,26)22(5-2)6-3/h7-11,19H,4-6,12H2,1-3H3
InChIKeyPUTXDDJSKLGFTQ-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.36
Rot. Bonds8

About N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide

N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide (PubChem CID 24510621) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide
PubChem CID24510621
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC NameN,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide
SMILESCCc1nn2c(=O)cc(CNc3ccc(S(=O)(=O)N(CC)CC)cc3)nc2s1
InChIInChI=1S/C18H23N5O3S2/c1-4-16-21-23-17(24)11-14(20-18(23)27-16)12-19-13-7-9-15(10-8-13)28(25,26)22(5-2)6-3/h7-11,19H,4-6,12H2,1-3H3
InChIKeyPUTXDDJSKLGFTQ-UHFFFAOYSA-N
XLogP2.36
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide (CID 24510621) is N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide is CCc1nn2c(=O)cc(CNc3ccc(S(=O)(=O)N(CC)CC)cc3)nc2s1.
What is the InChIKey of N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide?
The InChIKey is PUTXDDJSKLGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-4-16-21-23-17(24)11-14(20-18(23)27-16)12-19-13-7-9-15(10-8-13)28(25,26)22(5-2)6-3/h7-11,19H,4-6,12H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide?
N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide has a molecular weight of 421.55 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 24510621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).