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

C12H28N2O2S — CID 58821535

IUPACN-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide
SMILESCCN(C[C@@H](NC(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C12H28N2O2S/c1-8-14(17(7,15)16)9-11(12(4,5)6)13-10(2)3/h10-11,13H,8-9H2,1-7H3/t11-/m1/s1
InChIKeyBUMKTSRCUJQSMJ-LLVKDONJSA-N
MW264.43 g/mol
LogP1.68
Rot. Bonds6

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

N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide (PubChem CID 58821535) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide
PubChem CID58821535
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC NameN-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide
SMILESCCN(C[C@@H](NC(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C12H28N2O2S/c1-8-14(17(7,15)16)9-11(12(4,5)6)13-10(2)3/h10-11,13H,8-9H2,1-7H3/t11-/m1/s1
InChIKeyBUMKTSRCUJQSMJ-LLVKDONJSA-N
XLogP1.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide (CID 58821535) is N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide is CCN(C[C@@H](NC(C)C)C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide?
The InChIKey is BUMKTSRCUJQSMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-8-14(17(7,15)16)9-11(12(4,5)6)13-10(2)3/h10-11,13H,8-9H2,1-7H3/t11-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide?
N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide has a molecular weight of 264.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 58821535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).