CID 144802582

C21H32F2N7O2S+ — CID 144802582

IUPAC—
SMILESCNN(Cc1ccccc1[S+](C)(=O)O)c1nc(NC(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C21H31F2N7O2S/c1-20(2,3)28-19-26-17(29-11-10-21(22,23)13-29)16(24)18(27-19)30(25-4)12-14-8-6-7-9-15(14)33(5,31)32/h6-9,25H,10-13,24H2,1-5H3,(H-,26,27,28,31,32)/p+1
InChIKeyVCYFZJCOJZNYPH-UHFFFAOYSA-O
MW484.60 g/mol
LogP3.22
Rot. Bonds7

About CID 144802582

CID 144802582 (PubChem CID 144802582) has the molecular formula C21H32F2N7O2S+ and a molecular weight of 484.60 g/mol.

Molecular Properties

Compound NameCID 144802582
PubChem CID144802582
Molecular FormulaC21H32F2N7O2S+
Molecular Weight484.60 g/mol
Exact Mass484.23
IUPAC Name—
SMILESCNN(Cc1ccccc1[S+](C)(=O)O)c1nc(NC(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C21H31F2N7O2S/c1-20(2,3)28-19-26-17(29-11-10-21(22,23)13-29)16(24)18(27-19)30(25-4)12-14-8-6-7-9-15(14)33(5,31)32/h6-9,25H,10-13,24H2,1-5H3,(H-,26,27,28,31,32)/p+1
InChIKeyVCYFZJCOJZNYPH-UHFFFAOYSA-O
XLogP3.22
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 144802582?
The IUPAC name of CID 144802582 (CID 144802582) is not available.
What is the SMILES notation for CID 144802582?
The canonical SMILES for CID 144802582 is CNN(Cc1ccccc1[S+](C)(=O)O)c1nc(NC(C)(C)C)nc(N2CCC(F)(F)C2)c1N.
What is the InChIKey of CID 144802582?
The InChIKey is VCYFZJCOJZNYPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31F2N7O2S/c1-20(2,3)28-19-26-17(29-11-10-21(22,23)13-29)16(24)18(27-19)30(25-4)12-14-8-6-7-9-15(14)33(5,31)32/h6-9,25H,10-13,24H2,1-5H3,(H-,26,27,28,31,32)/p+1.
What are the key properties of CID 144802582?
CID 144802582 has a molecular weight of 484.60 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144802582 is sourced from PubChem (CID 144802582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).