N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide

C18H20N4O3S2 — CID 14459138

IUPACN-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide
SMILESCc1cc(C)nc(-n2ccnc2S(=O)Cc2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C18H20N4O3S2/c1-13-10-14(2)20-17(11-13)22-9-8-19-18(22)26(23)12-15-6-4-5-7-16(15)21-27(3,24)25/h4-11,21H,12H2,1-3H3
InChIKeyZQIVRLQGHCBMTK-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.56
Rot. Bonds6

About N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide

N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide (PubChem CID 14459138) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide
PubChem CID14459138
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide
SMILESCc1cc(C)nc(-n2ccnc2S(=O)Cc2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C18H20N4O3S2/c1-13-10-14(2)20-17(11-13)22-9-8-19-18(22)26(23)12-15-6-4-5-7-16(15)21-27(3,24)25/h4-11,21H,12H2,1-3H3
InChIKeyZQIVRLQGHCBMTK-UHFFFAOYSA-N
XLogP2.56
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide (CID 14459138) is N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide is Cc1cc(C)nc(-n2ccnc2S(=O)Cc2ccccc2NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide?
The InChIKey is ZQIVRLQGHCBMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-13-10-14(2)20-17(11-13)22-9-8-19-18(22)26(23)12-15-6-4-5-7-16(15)21-27(3,24)25/h4-11,21H,12H2,1-3H3.
What are the key properties of N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide?
N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide has a molecular weight of 404.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4,6-dimethyl-2-pyridinyl)imidazol-2-yl]sulfinylmethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 14459138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).