1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea

C18H19ClN4O4S — CID 166365022

IUPAC1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
SMILESCc1cc(Cl)ccc1OCCNC(=O)NCC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C18H19ClN4O4S/c1-12-10-13(19)6-7-15(12)27-9-8-20-18(24)21-11-17-22-14-4-2-3-5-16(14)28(25,26)23-17/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyDMQMSIYQJSUGCK-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea

1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea (PubChem CID 166365022) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
PubChem CID166365022
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
SMILESCc1cc(Cl)ccc1OCCNC(=O)NCC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C18H19ClN4O4S/c1-12-10-13(19)6-7-15(12)27-9-8-20-18(24)21-11-17-22-14-4-2-3-5-16(14)28(25,26)23-17/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyDMQMSIYQJSUGCK-UHFFFAOYSA-N
XLogP2.54
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea (CID 166365022) is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea is Cc1cc(Cl)ccc1OCCNC(=O)NCC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
The InChIKey is DMQMSIYQJSUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c1-12-10-13(19)6-7-15(12)27-9-8-20-18(24)21-11-17-22-14-4-2-3-5-16(14)28(25,26)23-17/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea?
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea has a molecular weight of 422.89 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea is sourced from PubChem (CID 166365022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).