N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C12H29N3O2S — CID 114137556

IUPACN-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCC(C)N(C)C
InChIInChI=1S/C12H29N3O2S/c1-11(2)13-8-6-7-9-18(16,17)14-10-12(3)15(4)5/h11-14H,6-10H2,1-5H3
InChIKeyGFAVFHATTRPYBA-UHFFFAOYSA-N
MW279.45 g/mol
LogP0.63
Rot. Bonds10

About N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 114137556) has the molecular formula C12H29N3O2S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID114137556
Molecular FormulaC12H29N3O2S
Molecular Weight279.45 g/mol
Exact Mass279.20
IUPAC NameN-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCC(C)N(C)C
InChIInChI=1S/C12H29N3O2S/c1-11(2)13-8-6-7-9-18(16,17)14-10-12(3)15(4)5/h11-14H,6-10H2,1-5H3
InChIKeyGFAVFHATTRPYBA-UHFFFAOYSA-N
XLogP0.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[methyl(propan-2-yl)amino]butyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106052801
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
N-(3-butoxypropyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106080388
N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090419
N-[2-(dimethylamino)propyl]-1-(propan-2-ylamino)propane-2-sulfonamide
CID 114137559
N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090506
N-[2-(2-methylpropoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106085310
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106088421
N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106018612
6-methylsulfonyl-N-propan-2-ylhexan-1-amine
CID 64505621
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106423667
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 55142009

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 114137556) is N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)NCC(C)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is GFAVFHATTRPYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O2S/c1-11(2)13-8-6-7-9-18(16,17)14-10-12(3)15(4)5/h11-14H,6-10H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 279.45 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 114137556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).