5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

C14H8Cl2F5N3O5S — CID 139452871

IUPAC5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1Cl)OC(F)(F)O2)c1ncn(CCC(F)(F)F)c1Cl
InChIInChI=1S/C14H8Cl2F5N3O5S/c15-8-7(2-1-6-10(8)29-14(20,21)28-6)30(26,27)23-12(25)9-11(16)24(5-22-9)4-3-13(17,18)19/h1-2,5H,3-4H2,(H,23,25)
InChIKeyKORTUDSBSXDVNP-UHFFFAOYSA-N
MW496.20 g/mol
LogP3.58
Rot. Bonds5

About 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (PubChem CID 139452871) has the molecular formula C14H8Cl2F5N3O5S and a molecular weight of 496.20 g/mol. Its IUPAC name is 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
PubChem CID139452871
Molecular FormulaC14H8Cl2F5N3O5S
Molecular Weight496.20 g/mol
Exact Mass494.95
IUPAC Name5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1Cl)OC(F)(F)O2)c1ncn(CCC(F)(F)F)c1Cl
InChIInChI=1S/C14H8Cl2F5N3O5S/c15-8-7(2-1-6-10(8)29-14(20,21)28-6)30(26,27)23-12(25)9-11(16)24(5-22-9)4-3-13(17,18)19/h1-2,5H,3-4H2,(H,23,25)
InChIKeyKORTUDSBSXDVNP-UHFFFAOYSA-N
XLogP3.58
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (CID 139452871) is 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc2c(c1Cl)OC(F)(F)O2)c1ncn(CCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The InChIKey is KORTUDSBSXDVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F5N3O5S/c15-8-7(2-1-6-10(8)29-14(20,21)28-6)30(26,27)23-12(25)9-11(16)24(5-22-9)4-3-13(17,18)19/h1-2,5H,3-4H2,(H,23,25).
What are the key properties of 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide has a molecular weight of 496.20 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).