N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide

C22H34FN3O5S — CID 135378815

IUPACN-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCN1CCC(=O)NC1=O)c1ccc(F)c(OCC(C)(C)C)c1
InChIInChI=1S/C22H34FN3O5S/c1-16(17-8-9-18(23)19(14-17)31-15-22(2,3)4)25-32(29,30)13-7-5-6-11-26-12-10-20(27)24-21(26)28/h8-9,14,16,25H,5-7,10-13,15H2,1-4H3,(H,24,27,28)
InChIKeyGZIAOQHTANMSNV-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.34
Rot. Bonds11

About N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide

N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide (PubChem CID 135378815) has the molecular formula C22H34FN3O5S and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide
PubChem CID135378815
Molecular FormulaC22H34FN3O5S
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC NameN-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCN1CCC(=O)NC1=O)c1ccc(F)c(OCC(C)(C)C)c1
InChIInChI=1S/C22H34FN3O5S/c1-16(17-8-9-18(23)19(14-17)31-15-22(2,3)4)25-32(29,30)13-7-5-6-11-26-12-10-20(27)24-21(26)28/h8-9,14,16,25H,5-7,10-13,15H2,1-4H3,(H,24,27,28)
InChIKeyGZIAOQHTANMSNV-UHFFFAOYSA-N
XLogP3.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53233170
(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
(E)-N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154938
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544450
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544549
N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544552
N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544652
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide
CID 44544653

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide (CID 135378815) is N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide is CC(NS(=O)(=O)CCCCCN1CCC(=O)NC1=O)c1ccc(F)c(OCC(C)(C)C)c1.
What is the InChIKey of N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide?
The InChIKey is GZIAOQHTANMSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O5S/c1-16(17-8-9-18(23)19(14-17)31-15-22(2,3)4)25-32(29,30)13-7-5-6-11-26-12-10-20(27)24-21(26)28/h8-9,14,16,25H,5-7,10-13,15H2,1-4H3,(H,24,27,28).
What are the key properties of N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide?
N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide has a molecular weight of 471.60 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 135378815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).