N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide

C12H21NO3S2 — CID 114135631

IUPACN-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide
SMILESCc1csc(CO)c1S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C12H21NO3S2/c1-9-8-17-10(7-14)11(9)18(15,16)13-6-5-12(2,3)4/h8,13-14H,5-7H2,1-4H3
InChIKeyKQMZTVANUIGWTQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.26
Rot. Bonds5

About N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide

N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide (PubChem CID 114135631) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide
PubChem CID114135631
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC NameN-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide
SMILESCc1csc(CO)c1S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C12H21NO3S2/c1-9-8-17-10(7-14)11(9)18(15,16)13-6-5-12(2,3)4/h8,13-14H,5-7H2,1-4H3
InChIKeyKQMZTVANUIGWTQ-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide
CID 102749765
N-cyclopropyl-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide
CID 102749752
2-(hydroxymethyl)-4-methyl-N-[(1-methylcyclopentyl)methyl]thiophene-3-sulfonamide
CID 102750058
2-(hydroxymethyl)-4-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-3-sulfonamide
CID 102750136
2-(hydroxymethyl)-4-methyl-N-pentan-3-ylthiophene-3-sulfonamide
CID 114132226
2-(ethylaminomethyl)-4-methyl-N-pentylthiophene-3-sulfonamide
CID 106058141
2-(hydroxymethyl)-4-methyl-N-(4-methyloxan-4-yl)thiophene-3-sulfonamide
CID 102750244
2-(hydroxymethyl)-4-methyl-N-(2,3,4-trifluorophenyl)thiophene-3-sulfonamide
CID 107980210
2-(ethylaminomethyl)-4-methyl-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077447
4-methyl-2-(methylaminomethyl)-N-(2,3,3-trimethylbutyl)thiophene-3-sulfonamide
CID 102754672
2-(aminomethyl)-N-(5-methoxypentyl)-4-methylthiophene-3-sulfonamide
CID 106092711
2-(ethylaminomethyl)-4-methyl-N-[2-(2-methylpropoxy)ethyl]thiophene-3-sulfonamide
CID 106085306

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide (CID 114135631) is N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide is Cc1csc(CO)c1S(=O)(=O)NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide?
The InChIKey is KQMZTVANUIGWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-9-8-17-10(7-14)11(9)18(15,16)13-6-5-12(2,3)4/h8,13-14H,5-7H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide?
N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide has a molecular weight of 291.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-(hydroxymethyl)-4-methylthiophene-3-sulfonamide is sourced from PubChem (CID 114135631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).