N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide

C14H24N2O5S2 — CID 102416930

IUPACN-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CN([C@@H](C)CO)S(C)(=O)=O)cc1
InChIInChI=1S/C14H24N2O5S2/c1-11-5-7-14(8-6-11)23(20,21)15-12(2)9-16(13(3)10-17)22(4,18)19/h5-8,12-13,15,17H,9-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyHHMMUFSNZFXXHR-STQMWFEESA-N
MW364.49 g/mol
LogP0.30
Rot. Bonds8

About N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 102416930) has the molecular formula C14H24N2O5S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide
PubChem CID102416930
Molecular FormulaC14H24N2O5S2
Molecular Weight364.49 g/mol
Exact Mass364.11
IUPAC NameN-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CN([C@@H](C)CO)S(C)(=O)=O)cc1
InChIInChI=1S/C14H24N2O5S2/c1-11-5-7-14(8-6-11)23(20,21)15-12(2)9-16(13(3)10-17)22(4,18)19/h5-8,12-13,15,17H,9-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyHHMMUFSNZFXXHR-STQMWFEESA-N
XLogP0.30
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide (CID 102416930) is N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)CN([C@@H](C)CO)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is HHMMUFSNZFXXHR-STQMWFEESA-N. The full InChI is InChI=1S/C14H24N2O5S2/c1-11-5-7-14(8-6-11)23(20,21)15-12(2)9-16(13(3)10-17)22(4,18)19/h5-8,12-13,15,17H,9-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 364.49 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]-methylsulfonylamino]propan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102416930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).