N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C21H28FN3O6S — CID 44544549

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O6S/c1-2-18(16-6-7-17(22)19(12-16)31-13-15-4-5-15)24-32(28,29)11-3-10-30-14-25-9-8-20(26)23-21(25)27/h6-9,12,15,18,24H,2-5,10-11,13-14H2,1H3,(H,23,26,27)/t18-/m1/s1
InChIKeyZFYCJIJRMPSSBM-GOSISDBHSA-N
MW469.54 g/mol
LogP1.90
Rot. Bonds13

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 44544549) has the molecular formula C21H28FN3O6S and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID44544549
Molecular FormulaC21H28FN3O6S
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O6S/c1-2-18(16-6-7-17(22)19(12-16)31-13-15-4-5-15)24-32(28,29)11-3-10-30-14-25-9-8-20(26)23-21(25)27/h6-9,12,15,18,24H,2-5,10-11,13-14H2,1H3,(H,23,26,27)/t18-/m1/s1
InChIKeyZFYCJIJRMPSSBM-GOSISDBHSA-N
XLogP1.90
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 44544549) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is ZFYCJIJRMPSSBM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28FN3O6S/c1-2-18(16-6-7-17(22)19(12-16)31-13-15-4-5-15)24-32(28,29)11-3-10-30-14-25-9-8-20(26)23-21(25)27/h6-9,12,15,18,24H,2-5,10-11,13-14H2,1H3,(H,23,26,27)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 469.54 g/mol, XLogP of 1.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 44544549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).