[4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate

C21H25NO5S — CID 69112761

IUPAC[4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate
SMILESCC(C)S(=O)(=O)N[C@H]1CCC[C@H]1c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-14(2)28(25,26)22-20-5-3-4-19(20)17-8-6-15(7-9-17)16-10-12-18(13-11-16)27-21(23)24/h6-14,19-20,22H,3-5H2,1-2H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyYKIVTNWMUPCZMN-PMACEKPBSA-N
MW403.50 g/mol
LogP4.37
Rot. Bonds6

About [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate

[4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 69112761) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate
PubChem CID69112761
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate
SMILESCC(C)S(=O)(=O)N[C@H]1CCC[C@H]1c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-14(2)28(25,26)22-20-5-3-4-19(20)17-8-6-15(7-9-17)16-10-12-18(13-11-16)27-21(23)24/h6-14,19-20,22H,3-5H2,1-2H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyYKIVTNWMUPCZMN-PMACEKPBSA-N
XLogP4.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate (CID 69112761) is [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate is CC(C)S(=O)(=O)N[C@H]1CCC[C@H]1c1ccc(-c2ccc(OC(=O)O)cc2)cc1.
What is the InChIKey of [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is YKIVTNWMUPCZMN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-14(2)28(25,26)22-20-5-3-4-19(20)17-8-6-15(7-9-17)16-10-12-18(13-11-16)27-21(23)24/h6-14,19-20,22H,3-5H2,1-2H3,(H,23,24)/t19-,20-/m0/s1.
What are the key properties of [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate?
[4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 403.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 69112761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).