2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide

C14H18ClN3O4S — CID 167825587

IUPAC2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide
SMILESCCN(CC)S(=O)(=O)CCn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H18ClN3O4S/c1-3-17(4-2)23(21,22)8-7-18-13(19)11-6-5-10(15)9-12(11)16-14(18)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)
InChIKeyKVDVRQNRSCOGLZ-UHFFFAOYSA-N
MW359.84 g/mol
LogP1.01
Rot. Bonds6

About 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide

2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide (PubChem CID 167825587) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide.

Molecular Properties

Compound Name2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide
PubChem CID167825587
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC Name2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide
SMILESCCN(CC)S(=O)(=O)CCn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H18ClN3O4S/c1-3-17(4-2)23(21,22)8-7-18-13(19)11-6-5-10(15)9-12(11)16-14(18)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)
InChIKeyKVDVRQNRSCOGLZ-UHFFFAOYSA-N
XLogP1.01
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide?
The IUPAC name of 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide (CID 167825587) is 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide.
What is the SMILES notation for 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide?
The canonical SMILES for 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide is CCN(CC)S(=O)(=O)CCn1c(=O)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide?
The InChIKey is KVDVRQNRSCOGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4S/c1-3-17(4-2)23(21,22)8-7-18-13(19)11-6-5-10(15)9-12(11)16-14(18)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20).
What are the key properties of 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide?
2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide has a molecular weight of 359.84 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N,N-diethylethanesulfonamide is sourced from PubChem (CID 167825587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).