N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

C12H28N2O2S — CID 54972433

IUPACN-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C12H28N2O2S/c1-10(2)12(5)14(6)17(15,16)9-7-8-13-11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyAPMZWLFIKUWJOH-UHFFFAOYSA-N
MW264.43 g/mol
LogP1.68
Rot. Bonds8

About N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 54972433) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID54972433
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC NameN-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C12H28N2O2S/c1-10(2)12(5)14(6)17(15,16)9-7-8-13-11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyAPMZWLFIKUWJOH-UHFFFAOYSA-N
XLogP1.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973831
N-(3-methoxypropyl)-N-methyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 63010138
N-[3-(dimethylamino)propyl]-N-ethyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 102994809
N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-4-(propan-2-ylamino)butane-1-sulfonamide
CID 105421445
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 65042305
N-(4-methoxyphenyl)-N-methyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 62002866
N-methyl-4-(propan-2-ylamino)-N-(2-propan-2-yloxyethyl)butane-1-sulfonamide
CID 81067991
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757850
N-(2-methoxyethyl)-N-(2-methylpropyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54986230

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 54972433) is N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)N(C)C(C)C(C)C.
What is the InChIKey of N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is APMZWLFIKUWJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-10(2)12(5)14(6)17(15,16)9-7-8-13-11(3)4/h10-13H,7-9H2,1-6H3.
What are the key properties of N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 264.43 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 54972433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).