3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide

C24H25FN6O3S — CID 129213976

IUPAC3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide
SMILESC/N=C/N/C(=N\Cc1ccc(S(=O)(=O)c2cc(F)cc(C(=O)N(C)C)c2)cc1)Nc1ccncc1
InChIInChI=1S/C24H25FN6O3S/c1-26-16-29-24(30-20-8-10-27-11-9-20)28-15-17-4-6-21(7-5-17)35(33,34)22-13-18(12-19(25)14-22)23(32)31(2)3/h4-14,16H,15H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHHLZDPSPKZCPQJ-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.97
Rot. Bonds7

About 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide

3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide (PubChem CID 129213976) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide
PubChem CID129213976
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Name3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide
SMILESC/N=C/N/C(=N\Cc1ccc(S(=O)(=O)c2cc(F)cc(C(=O)N(C)C)c2)cc1)Nc1ccncc1
InChIInChI=1S/C24H25FN6O3S/c1-26-16-29-24(30-20-8-10-27-11-9-20)28-15-17-4-6-21(7-5-17)35(33,34)22-13-18(12-19(25)14-22)23(32)31(2)3/h4-14,16H,15H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHHLZDPSPKZCPQJ-UHFFFAOYSA-N
XLogP2.97
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide?
The IUPAC name of 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide (CID 129213976) is 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide?
The canonical SMILES for 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide is C/N=C/N/C(=N\Cc1ccc(S(=O)(=O)c2cc(F)cc(C(=O)N(C)C)c2)cc1)Nc1ccncc1.
What is the InChIKey of 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide?
The InChIKey is HHLZDPSPKZCPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-26-16-29-24(30-20-8-10-27-11-9-20)28-15-17-4-6-21(7-5-17)35(33,34)22-13-18(12-19(25)14-22)23(32)31(2)3/h4-14,16H,15H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide?
3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide has a molecular weight of 496.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-dimethyl-5-[4-[[[(methyliminomethylamino)-(pyridin-4-ylamino)methylidene]amino]methyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 129213976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).