N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride

C19H17ClF4N4O2S — CID 136821865

IUPACN-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride
SMILESNc1[nH+]c(NCc2ccc(F)cc2)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C19H16F4N4O2S.ClH/c20-14-5-1-12(2-6-14)11-25-17-10-9-16(18(24)26-17)27-30(28,29)15-7-3-13(4-8-15)19(21,22)23;/h1-10,27H,11H2,(H3,24,25,26);1H
InChIKeyCCUICGNUZAHFKT-UHFFFAOYSA-N
MW476.88 g/mol
LogP0.66
Rot. Bonds6

About N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride

N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride (PubChem CID 136821865) has the molecular formula C19H17ClF4N4O2S and a molecular weight of 476.88 g/mol. Its IUPAC name is N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride.

Molecular Properties

Compound NameN-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride
PubChem CID136821865
Molecular FormulaC19H17ClF4N4O2S
Molecular Weight476.88 g/mol
Exact Mass476.07
IUPAC NameN-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride
SMILESNc1[nH+]c(NCc2ccc(F)cc2)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C19H16F4N4O2S.ClH/c20-14-5-1-12(2-6-14)11-25-17-10-9-16(18(24)26-17)27-30(28,29)15-7-3-13(4-8-15)19(21,22)23;/h1-10,27H,11H2,(H3,24,25,26);1H
InChIKeyCCUICGNUZAHFKT-UHFFFAOYSA-N
XLogP0.66
TPSA98.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride?
The IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride (CID 136821865) is N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride.
What is the SMILES notation for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride?
The canonical SMILES for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride is Nc1[nH+]c(NCc2ccc(F)cc2)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.[Cl-].
What is the InChIKey of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride?
The InChIKey is CCUICGNUZAHFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S.ClH/c20-14-5-1-12(2-6-14)11-25-17-10-9-16(18(24)26-17)27-30(28,29)15-7-3-13(4-8-15)19(21,22)23;/h1-10,27H,11H2,(H3,24,25,26);1H.
What are the key properties of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride?
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride has a molecular weight of 476.88 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride is sourced from PubChem (CID 136821865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).