N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide

C21H28FN3O5S — CID 67022175

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O5S/c1-15(17-7-8-18(22)19(13-17)30-14-16-5-6-16)24-31(28,29)12-4-2-3-10-25-11-9-20(26)23-21(25)27/h7-9,11,13,15-16,24H,2-6,10,12,14H2,1H3,(H,23,26,27)/t15-/m1/s1
InChIKeyVGDHMYHTGGTKMC-OAHLLOKOSA-N
MW453.54 g/mol
LogP2.32
Rot. Bonds12

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide (PubChem CID 67022175) has the molecular formula C21H28FN3O5S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
PubChem CID67022175
Molecular FormulaC21H28FN3O5S
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O5S/c1-15(17-7-8-18(22)19(13-17)30-14-16-5-6-16)24-31(28,29)12-4-2-3-10-25-11-9-20(26)23-21(25)27/h7-9,11,13,15-16,24H,2-6,10,12,14H2,1H3,(H,23,26,27)/t15-/m1/s1
InChIKeyVGDHMYHTGGTKMC-OAHLLOKOSA-N
XLogP2.32
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide (CID 67022175) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
The InChIKey is VGDHMYHTGGTKMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28FN3O5S/c1-15(17-7-8-18(22)19(13-17)30-14-16-5-6-16)24-31(28,29)12-4-2-3-10-25-11-9-20(26)23-21(25)27/h7-9,11,13,15-16,24H,2-6,10,12,14H2,1H3,(H,23,26,27)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide has a molecular weight of 453.54 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 67022175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).