CID 172740989

C13H11Cl2F2N3NaO4S — CID 172740989

IUPAC—
SMILESO=C1[C@H]2C[C@H](F)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.[Na]
InChIInChI=1S/C13H11Cl2F2N3O4S.Na/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)15)20-12(21)11-1-6(16)4-19(11)13(20)22;/h2-3,6,11,18H,1,4-5H2;/t6-,11+;/m0./s1
InChIKeyJCEDYDUSNDGURT-DDHIQJLISA-N
MW437.21 g/mol
LogP1.92
Rot. Bonds4

About CID 172740989

CID 172740989 (PubChem CID 172740989) has the molecular formula C13H11Cl2F2N3NaO4S and a molecular weight of 437.21 g/mol.

Molecular Properties

Compound NameCID 172740989
PubChem CID172740989
Molecular FormulaC13H11Cl2F2N3NaO4S
Molecular Weight437.21 g/mol
Exact Mass435.97
IUPAC Name—
SMILESO=C1[C@H]2C[C@H](F)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.[Na]
InChIInChI=1S/C13H11Cl2F2N3O4S.Na/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)15)20-12(21)11-1-6(16)4-19(11)13(20)22;/h2-3,6,11,18H,1,4-5H2;/t6-,11+;/m0./s1
InChIKeyJCEDYDUSNDGURT-DDHIQJLISA-N
XLogP1.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Profluazol
CID 11037075
(6R-trans)-1-chloro-N-[2-chloro-4-fluoro-5-(tetrahydro-6-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)phenyl]methanesulfonamide
CID 10982513
N-[5-[(6R,7aR)-6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloromethanesulfonamide
CID 18739767
1-chloro-N-[2-chloro-4-fluoro-5-(6-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]methanesulfonamide
CID 18760839
1-chloro-N-[2-chloro-5-(6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4-fluorophenyl]methanesulfonamide
CID 18786886
N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-N-(chloromethylsulfonyl)acetamide
CID 18786888
1-chloro-N-[2-chloro-4-fluoro-5-(7-fluoro-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)phenyl]methanesulfonamide
CID 18786896
1-chloro-N-[2-chloro-4-fluoro-5-(6-fluoro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]methanesulfonamide
CID 21933486
(6S-cis)-1-chloro-N-[2-chloro-5-(6-chlorotetrahydro-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-4-fluorophenyl]methanesulfonamide
CID 21968477
(6S-cis)-N-[2-chloro-4-fluoro-5-(6-fluorotetrahydro-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)phenyl]-N-[(chloromethyl)sulfonyl]acetamide
CID 21968478
(6S-cis)-1-chloro-N-[2-chloro-4-fluoro-5-(6-fluorotetrahydro-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)phenyl]-N-ethylmethanesulfonamide
CID 21968480
N-[5-[(6S,7aR)-6-chloro-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-4-fluorophenyl]-1-chloro-N-methylmethanesulfonamide
CID 21968481

Frequently Asked Questions

What is the IUPAC name of CID 172740989?
The IUPAC name of CID 172740989 (CID 172740989) is not available.
What is the SMILES notation for CID 172740989?
The canonical SMILES for CID 172740989 is O=C1[C@H]2C[C@H](F)CN2C(=O)N1c1cc(NS(=O)(=O)CCl)c(Cl)cc1F.[Na].
What is the InChIKey of CID 172740989?
The InChIKey is JCEDYDUSNDGURT-DDHIQJLISA-N. The full InChI is InChI=1S/C13H11Cl2F2N3O4S.Na/c14-5-25(23,24)18-9-3-10(8(17)2-7(9)15)20-12(21)11-1-6(16)4-19(11)13(20)22;/h2-3,6,11,18H,1,4-5H2;/t6-,11+;/m0./s1.
What are the key properties of CID 172740989?
CID 172740989 has a molecular weight of 437.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172740989 is sourced from PubChem (CID 172740989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).