1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene

C13H22N2O4S2 — CID 31080492

IUPAC1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene
SMILESCCN(CC)S(=O)(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-5-15(6-2)21(18,19)14-11(3)12-7-9-13(10-8-12)20(4,16)17/h7-11,14H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyDUOTZCZBCGWOKR-NSHDSACASA-N
MW334.46 g/mol
LogP1.33
Rot. Bonds7

About 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene

1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene (PubChem CID 31080492) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene
PubChem CID31080492
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene
SMILESCCN(CC)S(=O)(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-5-15(6-2)21(18,19)14-11(3)12-7-9-13(10-8-12)20(4,16)17/h7-11,14H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyDUOTZCZBCGWOKR-NSHDSACASA-N
XLogP1.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene (CID 31080492) is 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene is CCN(CC)S(=O)(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene?
The InChIKey is DUOTZCZBCGWOKR-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-5-15(6-2)21(18,19)14-11(3)12-7-9-13(10-8-12)20(4,16)17/h7-11,14H,5-6H2,1-4H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene?
1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene has a molecular weight of 334.46 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 31080492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).