N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C14H32N2O3S — CID 106018612

IUPACN-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)CCOCCNS(=O)(=O)CCCCNC(C)C
InChIInChI=1S/C14H32N2O3S/c1-13(2)7-10-19-11-9-16-20(17,18)12-6-5-8-15-14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyJYOZNBVACUPFAB-UHFFFAOYSA-N
MW308.49 g/mol
LogP1.75
Rot. Bonds13

About N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106018612) has the molecular formula C14H32N2O3S and a molecular weight of 308.49 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106018612
Molecular FormulaC14H32N2O3S
Molecular Weight308.49 g/mol
Exact Mass308.21
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)CCOCCNS(=O)(=O)CCCCNC(C)C
InChIInChI=1S/C14H32N2O3S/c1-13(2)7-10-19-11-9-16-20(17,18)12-6-5-8-15-14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyJYOZNBVACUPFAB-UHFFFAOYSA-N
XLogP1.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 51.75
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-[2-(2-methylpropoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106085310
N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106091842
3-(ethylamino)-N-[2-(3-methylbutoxy)ethyl]propane-1-sulfonamide
CID 106018630
N-(3-butoxypropyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106080388
N-(2-cyclopentyloxyethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106064537
N-[4-[methyl(propan-2-yl)amino]butyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106052801
N-(5-methoxypentyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114131476
N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]propan-2-amine;molecular hydrogen
CID 171507882
2-(propan-2-ylamino)-N-(3-propoxypropyl)ethanesulfonamide
CID 82943401
N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090419
5-(4-methylpentoxy)-N-propan-2-ylpentan-1-amine
CID 62457764
N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114137556

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106018612) is N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)CCOCCNS(=O)(=O)CCCCNC(C)C.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is JYOZNBVACUPFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O3S/c1-13(2)7-10-19-11-9-16-20(17,18)12-6-5-8-15-14(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 308.49 g/mol, XLogP of 1.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106018612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).