4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol

C18H23FN5O3S+ — CID 135846484

IUPAC4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol
SMILESC/C(=N\Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1cc(F)ccc1O
InChIInChI=1S/C18H22FN5O3S/c1-13(16-11-14(19)3-5-17(16)25)21-22-18-6-4-15(12-20-18)28(26,27)24-9-7-23(2)8-10-24/h3-6,11-12,25H,7-10H2,1-2H3,(H,20,22)/p+1/b21-13+
InChIKeyHEBSEAKIUWIISE-FYJGNVAPSA-O
MW408.48 g/mol
LogP0.28
Rot. Bonds5

About 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol

4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol (PubChem CID 135846484) has the molecular formula C18H23FN5O3S+ and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol
PubChem CID135846484
Molecular FormulaC18H23FN5O3S+
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol
SMILESC/C(=N\Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1cc(F)ccc1O
InChIInChI=1S/C18H22FN5O3S/c1-13(16-11-14(19)3-5-17(16)25)21-22-18-6-4-15(12-20-18)28(26,27)24-9-7-23(2)8-10-24/h3-6,11-12,25H,7-10H2,1-2H3,(H,20,22)/p+1/b21-13+
InChIKeyHEBSEAKIUWIISE-FYJGNVAPSA-O
XLogP0.28
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-hydroxyphenyl)-[1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)pyrazol-4-yl]methanone
CID 26480321
N-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 94724995
N-[2,7-bis[(4-methylpiperazin-4-ium-1-yl)sulfonyl]fluoren-9-ylidene]hydroxylamine
CID 3340443
4-fluoro-N'-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)benzenesulfonohydrazide
CID 39338201
[5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-pyridinyl]hydrazine
CID 62932708
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 8924723
N-propan-2-yl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268153
(3S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-4-ium-1-yl)piperidine-3-carboxamide
CID 9205971
N-tert-butyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]acetamide
CID 9024930
N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 137129713
N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 133446329
N-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]pyridin-2-amine
CID 62157663

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol?
The IUPAC name of 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol (CID 135846484) is 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol?
The canonical SMILES for 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol is C/C(=N\Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol?
The InChIKey is HEBSEAKIUWIISE-FYJGNVAPSA-O. The full InChI is InChI=1S/C18H22FN5O3S/c1-13(16-11-14(19)3-5-17(16)25)21-22-18-6-4-15(12-20-18)28(26,27)24-9-7-23(2)8-10-24/h3-6,11-12,25H,7-10H2,1-2H3,(H,20,22)/p+1/b21-13+.
What are the key properties of 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol?
4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol has a molecular weight of 408.48 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(E)-C-methyl-N-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]amino]carbonimidoyl]phenol is sourced from PubChem (CID 135846484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).