[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate

C25H28N2O7S — CID 68535094

IUPAC[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate
SMILESO=C(O)OC1CC2CCCC2N1S(=O)(=O)c1ccc(-c2ccc(NC(=O)OCC3CC3)cc2)cc1
InChIInChI=1S/C25H28N2O7S/c28-24(33-15-16-4-5-16)26-20-10-6-17(7-11-20)18-8-12-21(13-9-18)35(31,32)27-22-3-1-2-19(22)14-23(27)34-25(29)30/h6-13,16,19,22-23H,1-5,14-15H2,(H,26,28)(H,29,30)
InChIKeyXACQGZWPYJXMMD-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.90
Rot. Bonds7

About [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate

[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate (PubChem CID 68535094) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate
PubChem CID68535094
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Name[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate
SMILESO=C(O)OC1CC2CCCC2N1S(=O)(=O)c1ccc(-c2ccc(NC(=O)OCC3CC3)cc2)cc1
InChIInChI=1S/C25H28N2O7S/c28-24(33-15-16-4-5-16)26-20-10-6-17(7-11-20)18-8-12-21(13-9-18)35(31,32)27-22-3-1-2-19(22)14-23(27)34-25(29)30/h6-13,16,19,22-23H,1-5,14-15H2,(H,26,28)(H,29,30)
InChIKeyXACQGZWPYJXMMD-UHFFFAOYSA-N
XLogP4.90
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424895
(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424901
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 58751645
7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate
CID 18343654
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
N-[4-[4-[(1-acetylpiperidin-4-yl)methylsulfamoyl]phenyl]phenyl]acetamide
CID 166195615
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51687104
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
CID 40952612
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate?
The IUPAC name of [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate (CID 68535094) is [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate is O=C(O)OC1CC2CCCC2N1S(=O)(=O)c1ccc(-c2ccc(NC(=O)OCC3CC3)cc2)cc1.
What is the InChIKey of [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate?
The InChIKey is XACQGZWPYJXMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c28-24(33-15-16-4-5-16)26-20-10-6-17(7-11-20)18-8-12-21(13-9-18)35(31,32)27-22-3-1-2-19(22)14-23(27)34-25(29)30/h6-13,16,19,22-23H,1-5,14-15H2,(H,26,28)(H,29,30).
What are the key properties of [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate?
[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate has a molecular weight of 500.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate is sourced from PubChem (CID 68535094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).