3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid

C13H20F6N4O12S3 — CID 126487801

IUPAC3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid
SMILESO=C(NCCN(CCNC(=O)C(F)(F)S(=O)(=O)O)CCNC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C13H20F6N4O12S3/c14-11(15,7-36(27,28)29)8(24)20-1-4-23(5-2-21-9(25)12(16,17)37(30,31)32)6-3-22-10(26)13(18,19)38(33,34)35/h1-7H2,(H,20,24)(H,21,25)(H,22,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyBIMRDPKDVIETSP-UHFFFAOYSA-N
MW634.51 g/mol
LogP-2.88
Rot. Bonds16

About 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid

3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid (PubChem CID 126487801) has the molecular formula C13H20F6N4O12S3 and a molecular weight of 634.51 g/mol. Its IUPAC name is 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid
PubChem CID126487801
Molecular FormulaC13H20F6N4O12S3
Molecular Weight634.51 g/mol
Exact Mass634.01
IUPAC Name3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid
SMILESO=C(NCCN(CCNC(=O)C(F)(F)S(=O)(=O)O)CCNC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C13H20F6N4O12S3/c14-11(15,7-36(27,28)29)8(24)20-1-4-23(5-2-21-9(25)12(16,17)37(30,31)32)6-3-22-10(26)13(18,19)38(33,34)35/h1-7H2,(H,20,24)(H,21,25)(H,22,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyBIMRDPKDVIETSP-UHFFFAOYSA-N
XLogP-2.88
TPSA253.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.51
LogP ≤ 5-2.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid (CID 126487801) is 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid is O=C(NCCN(CCNC(=O)C(F)(F)S(=O)(=O)O)CCNC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)CS(=O)(=O)O.
What is the InChIKey of 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid?
The InChIKey is BIMRDPKDVIETSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6N4O12S3/c14-11(15,7-36(27,28)29)8(24)20-1-4-23(5-2-21-9(25)12(16,17)37(30,31)32)6-3-22-10(26)13(18,19)38(33,34)35/h1-7H2,(H,20,24)(H,21,25)(H,22,26)(H,27,28,29)(H,30,31,32)(H,33,34,35).
What are the key properties of 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid?
3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid has a molecular weight of 634.51 g/mol, XLogP of -2.88, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethyl]amino]ethylamino]-2,2-difluoro-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 126487801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).