N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide

C14H11Cl2F2N3O4S — CID 89203784

IUPACN-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)cccc1C(O)c1nc(Cl)cc(C=O)n1)S(=O)(=O)C(F)F
InChIInChI=1S/C14H11Cl2F2N3O4S/c1-21(26(24,25)14(17)18)11-8(3-2-4-9(11)15)12(23)13-19-7(6-22)5-10(16)20-13/h2-6,12,14,23H,1H3
InChIKeyQVEMDDPJXJEKEZ-UHFFFAOYSA-N
MW426.23 g/mol
LogP2.67
Rot. Bonds6

About N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide

N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 89203784) has the molecular formula C14H11Cl2F2N3O4S and a molecular weight of 426.23 g/mol. Its IUPAC name is N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID89203784
Molecular FormulaC14H11Cl2F2N3O4S
Molecular Weight426.23 g/mol
Exact Mass424.98
IUPAC NameN-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(c1c(Cl)cccc1C(O)c1nc(Cl)cc(C=O)n1)S(=O)(=O)C(F)F
InChIInChI=1S/C14H11Cl2F2N3O4S/c1-21(26(24,25)14(17)18)11-8(3-2-4-9(11)15)12(23)13-19-7(6-22)5-10(16)20-13/h2-6,12,14,23H,1H3
InChIKeyQVEMDDPJXJEKEZ-UHFFFAOYSA-N
XLogP2.67
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide
CID 163988366
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
6-chloro-3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbaldehyde
CID 130075599
N-(2-chloro-6-methylphenyl)-N-methylmethanesulfonamide
CID 166647420
2,6-dichlorobenzaldehyde;ethane
CID 90823593
2-chloro-6-[1-(2-fluorophenyl)ethyl-methylamino]benzaldehyde
CID 63536816
4-chloro-5-(difluoromethyl)-6-iodopyridine-2-carbaldehyde
CID 118839528
(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-2-methylphenyl)methanol
CID 107098965
2-(3-chloro-2-fluorophenyl)-2-[formyl(methyl)amino]acetic acid
CID 114488213
6-(chloromethyl)-4-(difluoromethyl)-5-methylpyridine-2-carbaldehyde
CID 118838186
1,2-dichlorobenzene;1,1-dimethylurea
CID 161139113
difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate
CID 175311729

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide (CID 89203784) is N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide is CN(c1c(Cl)cccc1C(O)c1nc(Cl)cc(C=O)n1)S(=O)(=O)C(F)F.
What is the InChIKey of N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is QVEMDDPJXJEKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2N3O4S/c1-21(26(24,25)14(17)18)11-8(3-2-4-9(11)15)12(23)13-19-7(6-22)5-10(16)20-13/h2-6,12,14,23H,1H3.
What are the key properties of N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide?
N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 426.23 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-[(4-chloro-6-formylpyrimidin-2-yl)-hydroxymethyl]phenyl]-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 89203784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).