N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

C20H25ClF3N3O5S — CID 155369989

IUPACN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESO=C1CN(CCCCCS(=O)(=O)N[C@@H](c2ccc(Cl)c(OCC3CC3)c2)C(F)(F)F)C(=O)N1
InChIInChI=1S/C20H25ClF3N3O5S/c21-15-7-6-14(10-16(15)32-12-13-4-5-13)18(20(22,23)24)26-33(30,31)9-3-1-2-8-27-11-17(28)25-19(27)29/h6-7,10,13,18,26H,1-5,8-9,11-12H2,(H,25,28,29)/t18-/m0/s1
InChIKeyOOFSJAXCXZYTFT-SFHVURJKSA-N
MW511.95 g/mol
LogP3.37
Rot. Bonds12

About N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 155369989) has the molecular formula C20H25ClF3N3O5S and a molecular weight of 511.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID155369989
Molecular FormulaC20H25ClF3N3O5S
Molecular Weight511.95 g/mol
Exact Mass511.12
IUPAC NameN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESO=C1CN(CCCCCS(=O)(=O)N[C@@H](c2ccc(Cl)c(OCC3CC3)c2)C(F)(F)F)C(=O)N1
InChIInChI=1S/C20H25ClF3N3O5S/c21-15-7-6-14(10-16(15)32-12-13-4-5-13)18(20(22,23)24)26-33(30,31)9-3-1-2-8-27-11-17(28)25-19(27)29/h6-7,10,13,18,26H,1-5,8-9,11-12H2,(H,25,28,29)/t18-/m0/s1
InChIKeyOOFSJAXCXZYTFT-SFHVURJKSA-N
XLogP3.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.95
LogP ≤ 53.37
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-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 155369989) is N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is O=C1CN(CCCCCS(=O)(=O)N[C@@H](c2ccc(Cl)c(OCC3CC3)c2)C(F)(F)F)C(=O)N1.
What is the InChIKey of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is OOFSJAXCXZYTFT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClF3N3O5S/c21-15-7-6-14(10-16(15)32-12-13-4-5-13)18(20(22,23)24)26-33(30,31)9-3-1-2-8-27-11-17(28)25-19(27)29/h6-7,10,13,18,26H,1-5,8-9,11-12H2,(H,25,28,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 511.95 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2,2,2-trifluoroethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 155369989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).