1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea

C15H19N5O6S — CID 167778120

IUPAC1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C15H19N5O6S/c1-3-4-8-20(27(2,25)26)15(24)17-14(23)16-10-7-5-6-9-11(10)13(22)19-18-12(9)21/h5-7H,3-4,8H2,1-2H3,(H,18,21)(H,19,22)(H2,16,17,23,24)
InChIKeyABDYIQHVDSNJCZ-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.52
Rot. Bonds5

About 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea

1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea (PubChem CID 167778120) has the molecular formula C15H19N5O6S and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea
PubChem CID167778120
Molecular FormulaC15H19N5O6S
Molecular Weight397.41 g/mol
Exact Mass397.11
IUPAC Name1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C15H19N5O6S/c1-3-4-8-20(27(2,25)26)15(24)17-14(23)16-10-7-5-6-9-11(10)13(22)19-18-12(9)21/h5-7H,3-4,8H2,1-2H3,(H,18,21)(H,19,22)(H2,16,17,23,24)
InChIKeyABDYIQHVDSNJCZ-UHFFFAOYSA-N
XLogP0.52
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
CID 110749128
1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea
CID 2320654
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)propane-1-sulfonamide
CID 64592343
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(methylamino)propanamide
CID 62639645
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
CID 102110736
5-(dipentylamino)-2,3-dihydrophthalazine-1,4-dione
CID 10403545
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
5-octyl-2,3-dihydrophthalazine-1,4-dione
CID 102273443
2-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)ethanesulfonamide
CID 107651738
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
CID 21449705
5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
CID 11586922

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea?
The IUPAC name of 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea (CID 167778120) is 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea.
What is the SMILES notation for 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea?
The canonical SMILES for 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea is CCCCN(C(=O)NC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12)S(C)(=O)=O.
What is the InChIKey of 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea?
The InChIKey is ABDYIQHVDSNJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O6S/c1-3-4-8-20(27(2,25)26)15(24)17-14(23)16-10-7-5-6-9-11(10)13(22)19-18-12(9)21/h5-7H,3-4,8H2,1-2H3,(H,18,21)(H,19,22)(H2,16,17,23,24).
What are the key properties of 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea?
1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea has a molecular weight of 397.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea is sourced from PubChem (CID 167778120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).