4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide

C19H22N4O4S — CID 20600974

IUPAC4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H22N4O4S/c1-22(28(26,27)15-9-7-14(13-20)8-10-15)11-4-12-23-17-6-3-2-5-16(17)18(24)21-19(23)25/h7-10H,2-6,11-12H2,1H3,(H,21,24,25)
InChIKeyIJWHPTXBPWTRQD-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.00
Rot. Bonds6

About 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide

4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide (PubChem CID 20600974) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide
PubChem CID20600974
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H22N4O4S/c1-22(28(26,27)15-9-7-14(13-20)8-10-15)11-4-12-23-17-6-3-2-5-16(17)18(24)21-19(23)25/h7-10H,2-6,11-12H2,1H3,(H,21,24,25)
InChIKeyIJWHPTXBPWTRQD-UHFFFAOYSA-N
XLogP1.00
TPSA116.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide (CID 20600974) is 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide is CN(CCCn1c2c(c(=O)[nH]c1=O)CCCC2)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide?
The InChIKey is IJWHPTXBPWTRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-22(28(26,27)15-9-7-14(13-20)8-10-15)11-4-12-23-17-6-3-2-5-16(17)18(24)21-19(23)25/h7-10H,2-6,11-12H2,1H3,(H,21,24,25).
What are the key properties of 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide?
4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 20600974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).