N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide

C13H20ClNO3S — CID 110781854

IUPACN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C13H20ClNO3S/c1-4-5-6-19(16,17)15-9-11-8-12(14)10(2)7-13(11)18-3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyKUWVPXFFSOZAQX-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.88
Rot. Bonds7

About N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide

N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide (PubChem CID 110781854) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide
PubChem CID110781854
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C13H20ClNO3S/c1-4-5-6-19(16,17)15-9-11-8-12(14)10(2)7-13(11)18-3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyKUWVPXFFSOZAQX-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4,5-trimethylphenyl)methyl]butane-1-sulfonamide
CID 110783047
N-[(2,5-dimethoxy-4-methylphenyl)methyl]ethanesulfonamide
CID 110783168
N-[(2,4-dichlorophenyl)methyl]butane-1-sulfonamide
CID 19680731
N-[(3,4-dimethoxyphenyl)methyl]butane-1-sulfonamide
CID 8891740
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
CID 115263017
[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
CID 115227920
N-[2-(3-chloro-4-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 110787616
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
N-[(5-bromo-2-methoxyphenyl)methyl]propane-1-sulfonamide
CID 49244750
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]ethanesulfonamide
CID 110781255

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide?
The IUPAC name of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide (CID 110781854) is N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide?
The canonical SMILES for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCc1cc(Cl)c(C)cc1OC.
What is the InChIKey of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide?
The InChIKey is KUWVPXFFSOZAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-4-5-6-19(16,17)15-9-11-8-12(14)10(2)7-13(11)18-3/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide?
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 110781854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).