4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine

C12H27NO2S — CID 106512726

IUPAC4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine
SMILESCCC(C)S(=O)(=O)CCCCNC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-6-11(2)16(14,15)10-8-7-9-13-12(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyNBKFGFACKZCGAD-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.37
Rot. Bonds7

About 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine

4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine (PubChem CID 106512726) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine.

Molecular Properties

Compound Name4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine
PubChem CID106512726
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine
SMILESCCC(C)S(=O)(=O)CCCCNC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-6-11(2)16(14,15)10-8-7-9-13-12(3,4)5/h11,13H,6-10H2,1-5H3
InChIKeyNBKFGFACKZCGAD-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.37
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-tert-butyl-5-ethylsulfonylpentan-1-amine
CID 65097015
1-butan-2-ylsulfonylpentane
CID 159645630
4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273
N-(2-butan-2-ylsulfonylethyl)pentan-1-amine
CID 106512745
N-(2-ethylsulfonylpropyl)-2-methylpropan-2-amine
CID 106512791
4-butan-2-ylsulfonyl-2,2-dimethylbutan-1-amine
CID 65256393
N-tert-butylnonadecan-1-amine
CID 87846739
CID 87664678
CID 87664678
N'-butan-2-yl-N-tert-butyl-N'-ethylbutane-1,4-diamine
CID 62420127
2-(3-azidopropylsulfonyl)butane
CID 61396888
methyl 3-(tert-butylamino)propane-1-sulfonate
CID 88578844
N-(2-butan-2-ylsulfonylethyl)-4-methylaniline
CID 106512700

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine?
The IUPAC name of 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine (CID 106512726) is 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine.
What is the SMILES notation for 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine?
The canonical SMILES for 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine is CCC(C)S(=O)(=O)CCCCNC(C)(C)C.
What is the InChIKey of 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine?
The InChIKey is NBKFGFACKZCGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-6-11(2)16(14,15)10-8-7-9-13-12(3,4)5/h11,13H,6-10H2,1-5H3.
What are the key properties of 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine?
4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine is sourced from PubChem (CID 106512726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).