N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide

C12H20N2O2S — CID 169437444

IUPACN-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])C([2H])(NCCc1ccc(NS(C)(=O)=O)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H20N2O2S/c1-10(2)13-9-8-11-4-6-12(7-5-11)14-17(3,15)16/h4-7,10,13-14H,8-9H2,1-3H3/i1D3,2D3,10D
InChIKeyHCLCHPYEDZTGMF-SVMCCORHSA-N
MW263.41 g/mol
LogP1.60
Rot. Bonds8

About N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide

N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide (PubChem CID 169437444) has the molecular formula C12H20N2O2S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide
PubChem CID169437444
Molecular FormulaC12H20N2O2S
Molecular Weight263.41 g/mol
Exact Mass263.17
IUPAC NameN-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])C([2H])(NCCc1ccc(NS(C)(=O)=O)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H20N2O2S/c1-10(2)13-9-8-11-4-6-12(7-5-11)14-17(3,15)16/h4-7,10,13-14H,8-9H2,1-3H3/i1D3,2D3,10D
InChIKeyHCLCHPYEDZTGMF-SVMCCORHSA-N
XLogP1.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide (CID 169437444) is N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide is [2H]C([2H])([2H])C([2H])(NCCc1ccc(NS(C)(=O)=O)cc1)C([2H])([2H])[2H].
What is the InChIKey of N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide?
The InChIKey is HCLCHPYEDZTGMF-SVMCCORHSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-10(2)13-9-8-11-4-6-12(7-5-11)14-17(3,15)16/h4-7,10,13-14H,8-9H2,1-3H3/i1D3,2D3,10D.
What are the key properties of N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide?
N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide has a molecular weight of 263.41 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 169437444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).