N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide

C15H26N2O3S — CID 139251323

IUPACN-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CN[C@H](CO)C(C)C)cc1
InChIInChI=1S/C15H26N2O3S/c1-11(2)15(10-18)16-9-13(4)17-21(19,20)14-7-5-12(3)6-8-14/h5-8,11,13,15-18H,9-10H2,1-4H3/t13-,15+/m0/s1
InChIKeyWVODUCGHICAJQQ-DZGCQCFKSA-N
MW314.45 g/mol
LogP1.27
Rot. Bonds8

About N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 139251323) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide
PubChem CID139251323
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC NameN-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)CN[C@H](CO)C(C)C)cc1
InChIInChI=1S/C15H26N2O3S/c1-11(2)15(10-18)16-9-13(4)17-21(19,20)14-7-5-12(3)6-8-14/h5-8,11,13,15-18H,9-10H2,1-4H3/t13-,15+/m0/s1
InChIKeyWVODUCGHICAJQQ-DZGCQCFKSA-N
XLogP1.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide (CID 139251323) is N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)CN[C@H](CO)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is WVODUCGHICAJQQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11(2)15(10-18)16-9-13(4)17-21(19,20)14-7-5-12(3)6-8-14/h5-8,11,13,15-18H,9-10H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139251323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).