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

C15H21N3O4S — CID 124518230

IUPAC1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2C[C@@H]3CC[C@H](O)[C@@H]3C2)cc1
InChIInChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14-/m0/s1
InChIKeyVUUZEWXIRFGRFE-YUTCNCBUSA-N
MW339.42 g/mol
LogP0.60
Rot. Bonds3

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

1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 124518230) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea
PubChem CID124518230
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2C[C@@H]3CC[C@H](O)[C@@H]3C2)cc1
InChIInChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14-/m0/s1
InChIKeyVUUZEWXIRFGRFE-YUTCNCBUSA-N
XLogP0.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea (CID 124518230) is 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@@H]3CC[C@H](O)[C@@H]3C2)cc1.
What is the InChIKey of 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is VUUZEWXIRFGRFE-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14-/m0/s1.
What are the key properties of 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea?
1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 339.42 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 124518230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).