1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione

C19H29N3O5S — CID 158116112

IUPAC1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione
SMILESCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC2CC2)c[nH]1
InChIInChI=1S/C19H29N3O5S/c1-14(17-9-16(10-20-17)27-12-15-5-6-15)13-28(25,26)8-4-2-3-7-22-11-18(23)21-19(22)24/h9-10,14-15,20H,2-8,11-13H2,1H3,(H,21,23,24)
InChIKeyFRAFQGYUWAOION-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.04
Rot. Bonds12

About 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione

1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione (PubChem CID 158116112) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione
PubChem CID158116112
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione
SMILESCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC2CC2)c[nH]1
InChIInChI=1S/C19H29N3O5S/c1-14(17-9-16(10-20-17)27-12-15-5-6-15)13-28(25,26)8-4-2-3-7-22-11-18(23)21-19(22)24/h9-10,14-15,20H,2-8,11-13H2,1H3,(H,21,23,24)
InChIKeyFRAFQGYUWAOION-UHFFFAOYSA-N
XLogP2.04
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.04
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 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione (CID 158116112) is 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione is CC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC2CC2)c[nH]1.
What is the InChIKey of 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione?
The InChIKey is FRAFQGYUWAOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-14(17-9-16(10-20-17)27-12-15-5-6-15)13-28(25,26)8-4-2-3-7-22-11-18(23)21-19(22)24/h9-10,14-15,20H,2-8,11-13H2,1H3,(H,21,23,24).
What are the key properties of 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione?
1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione has a molecular weight of 411.52 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158116112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).