N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

C18H27FN4O5S — CID 148944581

IUPACN-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(F)c(OCC2CC2)[nH]1
InChIInChI=1S/C18H27FN4O5S/c1-12(15-9-14(19)17(20-15)28-11-13-5-6-13)22-29(26,27)8-4-2-3-7-23-10-16(24)21-18(23)25/h9,12-13,20,22H,2-8,10-11H2,1H3,(H,21,24,25)/t12-/m1/s1
InChIKeyPORJAUSADQMAHQ-GFCCVEGCSA-N
MW430.50 g/mol
LogP1.65
Rot. Bonds12

About N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 148944581) has the molecular formula C18H27FN4O5S and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID148944581
Molecular FormulaC18H27FN4O5S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC NameN-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(F)c(OCC2CC2)[nH]1
InChIInChI=1S/C18H27FN4O5S/c1-12(15-9-14(19)17(20-15)28-11-13-5-6-13)22-29(26,27)8-4-2-3-7-23-10-16(24)21-18(23)25/h9,12-13,20,22H,2-8,10-11H2,1H3,(H,21,24,25)/t12-/m1/s1
InChIKeyPORJAUSADQMAHQ-GFCCVEGCSA-N
XLogP1.65
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
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-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 148944581) is N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(F)c(OCC2CC2)[nH]1.
What is the InChIKey of N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is PORJAUSADQMAHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27FN4O5S/c1-12(15-9-14(19)17(20-15)28-11-13-5-6-13)22-29(26,27)8-4-2-3-7-23-10-16(24)21-18(23)25/h9,12-13,20,22H,2-8,10-11H2,1H3,(H,21,24,25)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 430.50 g/mol, XLogP of 1.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 148944581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).