3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide

C11H18ClNO2S2 — CID 54877273

IUPAC3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide
SMILESCc1ccc(C(C)N(C)S(=O)(=O)CCCCl)s1
InChIInChI=1S/C11H18ClNO2S2/c1-9-5-6-11(16-9)10(2)13(3)17(14,15)8-4-7-12/h5-6,10H,4,7-8H2,1-3H3
InChIKeyBRRYSKHSKROFPK-UHFFFAOYSA-N
MW295.86 g/mol
LogP3.01
Rot. Bonds6

About 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide

3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide (PubChem CID 54877273) has the molecular formula C11H18ClNO2S2 and a molecular weight of 295.86 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide
PubChem CID54877273
Molecular FormulaC11H18ClNO2S2
Molecular Weight295.86 g/mol
Exact Mass295.05
IUPAC Name3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide
SMILESCc1ccc(C(C)N(C)S(=O)(=O)CCCCl)s1
InChIInChI=1S/C11H18ClNO2S2/c1-9-5-6-11(16-9)10(2)13(3)17(14,15)8-4-7-12/h5-6,10H,4,7-8H2,1-3H3
InChIKeyBRRYSKHSKROFPK-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 106611181
5-bromo-N,4-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]thiophene-2-sulfonamide
CID 79995043
5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 61028042
3-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 61140502
2-amino-4-fluoro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 61140693
1-chloro-N-methyl-N-(1-thiophen-2-ylethyl)methanesulfonamide
CID 63664720
3-chloro-N-(1-cyclopropylethyl)-N-methylpropane-1-sulfonamide
CID 43653873
2-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]cyclopentane-1-carboxylic acid
CID 103342665
2-amino-N,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 79805331
4-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 60962681
1-amino-N-[1-(5-methylthiophen-2-yl)ethyl]propane-2-sulfonamide
CID 106050246
3-amino-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 60963185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide (CID 54877273) is 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide is Cc1ccc(C(C)N(C)S(=O)(=O)CCCCl)s1.
What is the InChIKey of 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide?
The InChIKey is BRRYSKHSKROFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2S2/c1-9-5-6-11(16-9)10(2)13(3)17(14,15)8-4-7-12/h5-6,10H,4,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide?
3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide has a molecular weight of 295.86 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 54877273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).