N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide

C10H13NO4S — CID 87126767

IUPACN-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide
SMILESCOc1cc(S(C)(=O)=O)ccc1CNC=O
InChIInChI=1S/C10H13NO4S/c1-15-10-5-9(16(2,13)14)4-3-8(10)6-11-7-12/h3-5,7H,6H2,1-2H3,(H,11,12)
InChIKeyKPIKOLFTIFZRFK-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.34
Rot. Bonds5

About N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide

N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide (PubChem CID 87126767) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide.

Molecular Properties

Compound NameN-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide
PubChem CID87126767
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC NameN-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide
SMILESCOc1cc(S(C)(=O)=O)ccc1CNC=O
InChIInChI=1S/C10H13NO4S/c1-15-10-5-9(16(2,13)14)4-3-8(10)6-11-7-12/h3-5,7H,6H2,1-2H3,(H,11,12)
InChIKeyKPIKOLFTIFZRFK-UHFFFAOYSA-N
XLogP0.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
N-[(5-fluoro-2,4-dimethoxyphenyl)methyl]formamide
CID 171538109
(2-methoxy-5-methylsulfonylphenyl)methanesulfonyl chloride
CID 117481135
N-ethyl-2-methoxy-4-methylsulfonylaniline
CID 170597285
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
1-[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]-N-methylmethanamine
CID 56717548
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
2-(2,4-dimethoxyphenyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 26958270
N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
CID 106723733
4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine
CID 69166234
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide?
The IUPAC name of N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide (CID 87126767) is N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide.
What is the SMILES notation for N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide?
The canonical SMILES for N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide is COc1cc(S(C)(=O)=O)ccc1CNC=O.
What is the InChIKey of N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide?
The InChIKey is KPIKOLFTIFZRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-10-5-9(16(2,13)14)4-3-8(10)6-11-7-12/h3-5,7H,6H2,1-2H3,(H,11,12).
What are the key properties of N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide?
N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide has a molecular weight of 243.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-methylsulfonylphenyl)methyl]formamide is sourced from PubChem (CID 87126767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).