N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide

C13H22ClNO3S2 — CID 102750576

IUPACN-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1c(C)csc1CCl
InChIInChI=1S/C13H22ClNO3S2/c1-5-11(3)15(6-7-18-4)20(16,17)13-10(2)9-19-12(13)8-14/h9,11H,5-8H2,1-4H3
InChIKeyFBHFKWINGLZZJX-UHFFFAOYSA-N
MW339.91 g/mol
LogP3.23
Rot. Bonds8

About N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide

N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide (PubChem CID 102750576) has the molecular formula C13H22ClNO3S2 and a molecular weight of 339.91 g/mol. Its IUPAC name is N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide
PubChem CID102750576
Molecular FormulaC13H22ClNO3S2
Molecular Weight339.91 g/mol
Exact Mass339.07
IUPAC NameN-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1c(C)csc1CCl
InChIInChI=1S/C13H22ClNO3S2/c1-5-11(3)15(6-7-18-4)20(16,17)13-10(2)9-19-12(13)8-14/h9,11H,5-8H2,1-4H3
InChIKeyFBHFKWINGLZZJX-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-methylthiophene-3-sulfonamide
CID 102752860
2-(aminomethyl)-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide
CID 102752886
2-(chloromethyl)-4-methyl-N,N-dipropylthiophene-3-sulfonamide
CID 102750346
methyl 3-[2-methoxyethyl(propan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102749163
2-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylthiophene-3-sulfonamide
CID 82965434
2-(chloromethyl)-N-cyclopropyl-N,4-dimethylthiophene-3-sulfonamide
CID 102750385
5-[butan-2-yl(2-methoxyethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 61066900
N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107091030
N-butan-2-yl-4-(ethylamino)-N-(2-methoxyethyl)benzenesulfonamide
CID 62157610
2-(hydroxymethyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylthiophene-3-sulfonamide
CID 102749841
2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide
CID 102750438
3-amino-N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 114379391

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide?
The IUPAC name of N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide (CID 102750576) is N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide?
The canonical SMILES for N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide is CCC(C)N(CCOC)S(=O)(=O)c1c(C)csc1CCl.
What is the InChIKey of N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide?
The InChIKey is FBHFKWINGLZZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3S2/c1-5-11(3)15(6-7-18-4)20(16,17)13-10(2)9-19-12(13)8-14/h9,11H,5-8H2,1-4H3.
What are the key properties of N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide?
N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide has a molecular weight of 339.91 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide is sourced from PubChem (CID 102750576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).