1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea

C15H21N3O4S — CID 44582376

IUPAC1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea
SMILESO=C(NN1C[C@H]2CCC[C@H]2C1)NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)/t12-,13+
InChIKeyIHCHVBQHVIUSTM-BETUJISGSA-N
MW339.42 g/mol
LogP0.81
Rot. Bonds4

About 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea

1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea (PubChem CID 44582376) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea
PubChem CID44582376
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea
SMILESO=C(NN1C[C@H]2CCC[C@H]2C1)NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)/t12-,13+
InChIKeyIHCHVBQHVIUSTM-BETUJISGSA-N
XLogP0.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
The IUPAC name of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea (CID 44582376) is 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea is O=C(NN1C[C@H]2CCC[C@H]2C1)NS(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
The InChIKey is IHCHVBQHVIUSTM-BETUJISGSA-N. The full InChI is InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)/t12-,13+.
What are the key properties of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea has a molecular weight of 339.42 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea is sourced from PubChem (CID 44582376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).