N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide

C22H30F3N3O4S — CID 145227534

IUPACN-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESC=C1CN(CCCCCS(=O)(=O)N[C@@H](C)c2ccc(C(F)(F)F)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C22H30F3N3O4S/c1-15-13-28(21(29)26-15)10-4-3-5-11-33(30,31)27-16(2)18-8-9-19(22(23,24)25)20(12-18)32-14-17-6-7-17/h8-9,12,16-17,27H,1,3-7,10-11,13-14H2,2H3,(H,26,29)/t16-/m0/s1
InChIKeyMWVQUNMDSPBRFP-INIZCTEOSA-N
MW489.56 g/mol
LogP4.18
Rot. Bonds12

About N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 145227534) has the molecular formula C22H30F3N3O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID145227534
Molecular FormulaC22H30F3N3O4S
Molecular Weight489.56 g/mol
Exact Mass489.19
IUPAC NameN-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESC=C1CN(CCCCCS(=O)(=O)N[C@@H](C)c2ccc(C(F)(F)F)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C22H30F3N3O4S/c1-15-13-28(21(29)26-15)10-4-3-5-11-33(30,31)27-16(2)18-8-9-19(22(23,24)25)20(12-18)32-14-17-6-7-17/h8-9,12,16-17,27H,1,3-7,10-11,13-14H2,2H3,(H,26,29)/t16-/m0/s1
InChIKeyMWVQUNMDSPBRFP-INIZCTEOSA-N
XLogP4.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-chloro-5-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370092
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370251
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
3-[5-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]sulfamoyl]pentyl]-2,5-dioxoimidazolidine-1-carboxylic acid
CID 134544015
N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370104
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(oxetan-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 142360664
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079
N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 148944581
5-(2,4-dioxoimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]pentane-1-sulfonamide
CID 134541500
(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]-N-methylethanamine
CID 134558220
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
N-[1-[3-(cyanomethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 153312100

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 145227534) is N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide is C=C1CN(CCCCCS(=O)(=O)N[C@@H](C)c2ccc(C(F)(F)F)c(OCC3CC3)c2)C(=O)N1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is MWVQUNMDSPBRFP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30F3N3O4S/c1-15-13-28(21(29)26-15)10-4-3-5-11-33(30,31)27-16(2)18-8-9-19(22(23,24)25)20(12-18)32-14-17-6-7-17/h8-9,12,16-17,27H,1,3-7,10-11,13-14H2,2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 489.56 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]ethyl]-5-(4-methylidene-2-oxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 145227534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).