N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

C19H27F2N3O5S — CID 155370304

IUPACN-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCCCOc1c(F)ccc([C@H](C)NS(=O)(=O)CCCCCN2CC(=O)NC2=O)c1F
InChIInChI=1S/C19H27F2N3O5S/c1-3-10-29-18-15(20)8-7-14(17(18)21)13(2)23-30(27,28)11-6-4-5-9-24-12-16(25)22-19(24)26/h7-8,13,23H,3-6,9-12H2,1-2H3,(H,22,25,26)/t13-/m0/s1
InChIKeyNIBQQNUPJBYVPN-ZDUSSCGKSA-N
MW447.50 g/mol
LogP2.46
Rot. Bonds12

About N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 155370304) has the molecular formula C19H27F2N3O5S and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID155370304
Molecular FormulaC19H27F2N3O5S
Molecular Weight447.50 g/mol
Exact Mass447.16
IUPAC NameN-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCCCOc1c(F)ccc([C@H](C)NS(=O)(=O)CCCCCN2CC(=O)NC2=O)c1F
InChIInChI=1S/C19H27F2N3O5S/c1-3-10-29-18-15(20)8-7-14(17(18)21)13(2)23-30(27,28)11-6-4-5-9-24-12-16(25)22-19(24)26/h7-8,13,23H,3-6,9-12H2,1-2H3,(H,22,25,26)/t13-/m0/s1
InChIKeyNIBQQNUPJBYVPN-ZDUSSCGKSA-N
XLogP2.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 155370304) is N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is CCCOc1c(F)ccc([C@H](C)NS(=O)(=O)CCCCCN2CC(=O)NC2=O)c1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is NIBQQNUPJBYVPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27F2N3O5S/c1-3-10-29-18-15(20)8-7-14(17(18)21)13(2)23-30(27,28)11-6-4-5-9-24-12-16(25)22-19(24)26/h7-8,13,23H,3-6,9-12H2,1-2H3,(H,22,25,26)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 447.50 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluoro-3-propoxyphenyl)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 155370304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).