N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide

C16H36N2O2S — CID 58821319

IUPACN-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide
SMILESCC(C)N[C@H](CN(CCC(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C16H36N2O2S/c1-13(2)17-14(16(6,7)8)12-18(21(9,19)20)11-10-15(3,4)5/h13-14,17H,10-12H2,1-9H3/t14-/m1/s1
InChIKeyMEQQYXSWJVRIBX-CQSZACIVSA-N
MW320.54 g/mol
LogP3.10
Rot. Bonds7

About N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide

N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide (PubChem CID 58821319) has the molecular formula C16H36N2O2S and a molecular weight of 320.54 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide
PubChem CID58821319
Molecular FormulaC16H36N2O2S
Molecular Weight320.54 g/mol
Exact Mass320.25
IUPAC NameN-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide
SMILESCC(C)N[C@H](CN(CCC(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C16H36N2O2S/c1-13(2)17-14(16(6,7)8)12-18(21(9,19)20)11-10-15(3,4)5/h13-14,17H,10-12H2,1-9H3/t14-/m1/s1
InChIKeyMEQQYXSWJVRIBX-CQSZACIVSA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 58821834
N-[2-(3-methylbutylamino)ethyl]methanesulfonamide
CID 28731733
N-[2-[[(2R)-3-methylbutan-2-yl]amino]ethyl]methanesulfonamide
CID 28731973
N-methyl-N-[2-(3-methylbutylamino)ethyl]methanesulfonamide
CID 57733817
N-[(2S)-2-amino-3,3-dimethylbutyl]-N-methylethanesulfonamide
CID 57846654
N-[(2S)-4,4-dimethyl-2-(propan-2-ylamino)pentyl]-N-methylmethanesulfonamide
CID 58821445
N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylcyclopropanesulfonamide
CID 58821461
N-methyl-N-[(2S)-3-methyl-2-(propan-2-ylamino)butyl]methanesulfonamide
CID 58821495
(2S)-1-(dimethylsulfamoylamino)-3,3-dimethyl-2-(propan-2-ylamino)butane
CID 58821505
N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide
CID 58821535
N-(cyclopropylmethyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide
CID 58821541
(2S)-1-N-(dimethylsulfamoyl)-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine
CID 58821561

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide (CID 58821319) is N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide is CC(C)N[C@H](CN(CCC(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide?
The InChIKey is MEQQYXSWJVRIBX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H36N2O2S/c1-13(2)17-14(16(6,7)8)12-18(21(9,19)20)11-10-15(3,4)5/h13-14,17H,10-12H2,1-9H3/t14-/m1/s1.
What are the key properties of N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide?
N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide has a molecular weight of 320.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]methanesulfonamide is sourced from PubChem (CID 58821319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).