N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

C21H28FN3O5S — CID 134553913

IUPACN-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESO=C1CN(CCCCCS(=O)(=O)NC2(c3cc(F)cc(OCC4CC4)c3)CC2)C(=O)N1
InChIInChI=1S/C21H28FN3O5S/c22-17-10-16(11-18(12-17)30-14-15-4-5-15)21(6-7-21)24-31(28,29)9-3-1-2-8-25-13-19(26)23-20(25)27/h10-12,15,24H,1-9,13-14H2,(H,23,26,27)
InChIKeyDIODFMQTWNISTQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.25
Rot. Bonds12

About N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 134553913) has the molecular formula C21H28FN3O5S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID134553913
Molecular FormulaC21H28FN3O5S
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC NameN-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESO=C1CN(CCCCCS(=O)(=O)NC2(c3cc(F)cc(OCC4CC4)c3)CC2)C(=O)N1
InChIInChI=1S/C21H28FN3O5S/c22-17-10-16(11-18(12-17)30-14-15-4-5-15)21(6-7-21)24-31(28,29)9-3-1-2-8-25-13-19(26)23-20(25)27/h10-12,15,24H,1-9,13-14H2,(H,23,26,27)
InChIKeyDIODFMQTWNISTQ-UHFFFAOYSA-N
XLogP2.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.25
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-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 134553913) is N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is O=C1CN(CCCCCS(=O)(=O)NC2(c3cc(F)cc(OCC4CC4)c3)CC2)C(=O)N1.
What is the InChIKey of N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is DIODFMQTWNISTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5S/c22-17-10-16(11-18(12-17)30-14-15-4-5-15)21(6-7-21)24-31(28,29)9-3-1-2-8-25-13-19(26)23-20(25)27/h10-12,15,24H,1-9,13-14H2,(H,23,26,27).
What are the key properties of N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 453.54 g/mol, XLogP of 2.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 134553913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).