N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride

C19H22ClFN4O4S2 — CID 171614405

IUPACN-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N(C)S(C)(=O)=O)c2)c1.Cl
InChIInChI=1S/C19H21FN4O4S2.ClH/c1-21-10-14-8-19(17-6-4-5-7-18(17)20)24(13-14)30(27,28)16-9-15(11-22-12-16)23(2)29(3,25)26;/h4-9,11-13,21H,10H2,1-3H3;1H
InChIKeyVSEGNNXQAKVKOC-UHFFFAOYSA-N
MW488.99 g/mol
LogP2.46
Rot. Bonds7

About N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride

N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride (PubChem CID 171614405) has the molecular formula C19H22ClFN4O4S2 and a molecular weight of 488.99 g/mol. Its IUPAC name is N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
PubChem CID171614405
Molecular FormulaC19H22ClFN4O4S2
Molecular Weight488.99 g/mol
Exact Mass488.08
IUPAC NameN-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N(C)S(C)(=O)=O)c2)c1.Cl
InChIInChI=1S/C19H21FN4O4S2.ClH/c1-21-10-14-8-19(17-6-4-5-7-18(17)20)24(13-14)30(27,28)16-9-15(11-22-12-16)23(2)29(3,25)26;/h4-9,11-13,21H,10H2,1-3H3;1H
InChIKeyVSEGNNXQAKVKOC-UHFFFAOYSA-N
XLogP2.46
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride?
The IUPAC name of N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride (CID 171614405) is N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride?
The canonical SMILES for N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N(C)S(C)(=O)=O)c2)c1.Cl.
What is the InChIKey of N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride?
The InChIKey is VSEGNNXQAKVKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4S2.ClH/c1-21-10-14-8-19(17-6-4-5-7-18(17)20)24(13-14)30(27,28)16-9-15(11-22-12-16)23(2)29(3,25)26;/h4-9,11-13,21H,10H2,1-3H3;1H.
What are the key properties of N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride?
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride has a molecular weight of 488.99 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride is sourced from PubChem (CID 171614405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).