N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide

C21H30FN3O6S — CID 134541528

IUPACN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H30FN3O6S/c1-2-21(28,16-7-8-17(22)18(11-16)31-13-15-5-6-15)14-23-32(29,30)10-4-3-9-25-12-19(26)24-20(25)27/h7-8,11,15,23,28H,2-6,9-10,12-14H2,1H3,(H,24,26,27)/t21-/m1/s1
InChIKeyLIKQWQSQLVXIOF-OAQYLSRUSA-N
MW471.55 g/mol
LogP1.46
Rot. Bonds13

About N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide

N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide (PubChem CID 134541528) has the molecular formula C21H30FN3O6S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide
PubChem CID134541528
Molecular FormulaC21H30FN3O6S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H30FN3O6S/c1-2-21(28,16-7-8-17(22)18(11-16)31-13-15-5-6-15)14-23-32(29,30)10-4-3-9-25-12-19(26)24-20(25)27/h7-8,11,15,23,28H,2-6,9-10,12-14H2,1H3,(H,24,26,27)/t21-/m1/s1
InChIKeyLIKQWQSQLVXIOF-OAQYLSRUSA-N
XLogP1.46
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide?
The IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide (CID 134541528) is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide is CC[C@@](O)(CNS(=O)(=O)CCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide?
The InChIKey is LIKQWQSQLVXIOF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30FN3O6S/c1-2-21(28,16-7-8-17(22)18(11-16)31-13-15-5-6-15)14-23-32(29,30)10-4-3-9-25-12-19(26)24-20(25)27/h7-8,11,15,23,28H,2-6,9-10,12-14H2,1H3,(H,24,26,27)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide?
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide has a molecular weight of 471.55 g/mol, XLogP of 1.46, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,4-dioxoimidazolidin-1-yl)butane-1-sulfonamide is sourced from PubChem (CID 134541528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).