N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C20H27N3O6S — CID 53233170

IUPACN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C20H27N3O6S/c1-15(17-4-2-5-18(12-17)29-13-16-6-7-16)22-30(26,27)11-3-10-28-14-23-9-8-19(24)21-20(23)25/h2,4-5,8-9,12,15-16,22H,3,6-7,10-11,13-14H2,1H3,(H,21,24,25)
InChIKeyRUTIJDIFSWFFMD-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.37
Rot. Bonds12

About N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 53233170) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID53233170
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC NameN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C20H27N3O6S/c1-15(17-4-2-5-18(12-17)29-13-16-6-7-16)22-30(26,27)11-3-10-28-14-23-9-8-19(24)21-20(23)25/h2,4-5,8-9,12,15-16,22H,3,6-7,10-11,13-14H2,1H3,(H,21,24,25)
InChIKeyRUTIJDIFSWFFMD-UHFFFAOYSA-N
XLogP1.37
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tas-114
CID 53630253
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544449
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544550
N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 57387036
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154936
(E)-N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154937
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154851
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154852
N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154853
(E)-N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154938
N-(2-methoxyphenethyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
CID 7196356
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544357

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 53233170) is N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is RUTIJDIFSWFFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-15(17-4-2-5-18(12-17)29-13-16-6-7-16)22-30(26,27)11-3-10-28-14-23-9-8-19(24)21-20(23)25/h2,4-5,8-9,12,15-16,22H,3,6-7,10-11,13-14H2,1H3,(H,21,24,25).
What are the key properties of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 437.52 g/mol, XLogP of 1.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 53233170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).