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

C12H28N2O2S — CID 106330303

IUPACN-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C12H28N2O2S/c1-6-12(5,7-2)14-17(15,16)10-8-9-13-11(3)4/h11,13-14H,6-10H2,1-5H3
InChIKeyNOQJDVIHBXGWAK-UHFFFAOYSA-N
MW264.43 g/mol
LogP1.87
Rot. Bonds9

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

N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 106330303) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID106330303
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC NameN-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C12H28N2O2S/c1-6-12(5,7-2)14-17(15,16)10-8-9-13-11(3)4/h11,13-14H,6-10H2,1-5H3
InChIKeyNOQJDVIHBXGWAK-UHFFFAOYSA-N
XLogP1.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 65042305
N-(3-ethylpentan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 55261735
N-(4-methylpentan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972724
2-methyl-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]butane
CID 114138802
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
N-(1-bromo-2-methylbutan-2-yl)-3-methoxypropane-1-sulfonamide
CID 114293791
N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114137556
N-piperidin-1-yl-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114141871
N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972433
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
N-(3-ethylsulfonylpropyl)-3,3-dimethylbutan-2-amine
CID 115647762
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 106330303) is N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is CCC(C)(CC)NS(=O)(=O)CCCNC(C)C.
What is the InChIKey of N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is NOQJDVIHBXGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-6-12(5,7-2)14-17(15,16)10-8-9-13-11(3)4/h11,13-14H,6-10H2,1-5H3.
What are the key properties of N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 264.43 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 106330303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).