N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide

C20H25N3O5S — CID 67022213

IUPACN-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
SMILESO=c1ccn(CC=CCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H25N3O5S/c24-19-9-11-23(20(25)22-19)10-2-1-3-12-29(26,27)21-14-17-5-4-6-18(13-17)28-15-16-7-8-16/h1-2,4-6,9,11,13,16,21H,3,7-8,10,12,14-15H2,(H,22,24,25)
InChIKeyJEUUOXGYXCMNRN-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.39
Rot. Bonds11

About N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide

N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide (PubChem CID 67022213) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
PubChem CID67022213
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
SMILESO=c1ccn(CC=CCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H25N3O5S/c24-19-9-11-23(20(25)22-19)10-2-1-3-12-29(26,27)21-14-17-5-4-6-18(13-17)28-15-16-7-8-16/h1-2,4-6,9,11,13,16,21H,3,7-8,10,12,14-15H2,(H,22,24,25)
InChIKeyJEUUOXGYXCMNRN-UHFFFAOYSA-N
XLogP1.39
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021759
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
N-[3-[3-(cyclopropylmethoxy)phenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67022059
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]butyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 146353091
N-[[3-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 117283837
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218424
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
(E)-N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopropyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pent-3-ene-1-sulfonamide
CID 153312136
1-[(Z)-6-amino-5-[2-[3-(cyclopropylmethoxy)phenyl]ethyl-(methylideneamino)amino]hex-5-enyl]pyrimidine-2,4-dione
CID 70910084
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218460
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxoimidazolidin-1-yl)hex-4-enyl]benzenesulfonamide
CID 134553638

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide?
The IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide (CID 67022213) is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide is O=c1ccn(CC=CCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide?
The InChIKey is JEUUOXGYXCMNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c24-19-9-11-23(20(25)22-19)10-2-1-3-12-29(26,27)21-14-17-5-4-6-18(13-17)28-15-16-7-8-16/h1-2,4-6,9,11,13,16,21H,3,7-8,10,12,14-15H2,(H,22,24,25).
What are the key properties of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide?
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide has a molecular weight of 419.50 g/mol, XLogP of 1.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide is sourced from PubChem (CID 67022213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).