(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide

C16H26N2O3S — CID 100733908

IUPAC(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide
SMILESCCCC[C@H](C)C(=O)N[C@@H](C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C16H26N2O3S/c1-5-6-8-12(2)16(19)17-13(3)14-9-7-10-15(11-14)18-22(4,20)21/h7,9-13,18H,5-6,8H2,1-4H3,(H,17,19)/t12-,13-/m0/s1
InChIKeySPTBEIAIPWZHSL-STQMWFEESA-N
MW326.46 g/mol
LogP3.06
Rot. Bonds8

About (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide

(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide (PubChem CID 100733908) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide
PubChem CID100733908
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide
SMILESCCCC[C@H](C)C(=O)N[C@@H](C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C16H26N2O3S/c1-5-6-8-12(2)16(19)17-13(3)14-9-7-10-15(11-14)18-22(4,20)21/h7,9-13,18H,5-6,8H2,1-4H3,(H,17,19)/t12-,13-/m0/s1
InChIKeySPTBEIAIPWZHSL-STQMWFEESA-N
XLogP3.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]urea
CID 94196351
N-[1-[3-(methanesulfonamido)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 71939059
(2R)-2-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]hexanamide
CID 124846030
(2S)-2-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]hexanamide
CID 124846028
5-amino-2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]pentanamide
CID 113441068
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-3-(propanoylamino)benzamide
CID 55837471
5-amino-N-[1-(3-bromophenyl)ethyl]-2-methylpentanamide
CID 104683795
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 55666139
3,3-dicyclopropyl-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]propanamide
CID 52516223
2-(2-ethoxyphenoxy)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]acetamide
CID 55711360
methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate
CID 96530024
N-[4-(2-methylhexanoyl)phenyl]methanesulfonamide
CID 114246123

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide?
The IUPAC name of (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide (CID 100733908) is (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide is CCCC[C@H](C)C(=O)N[C@@H](C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide?
The InChIKey is SPTBEIAIPWZHSL-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-5-6-8-12(2)16(19)17-13(3)14-9-7-10-15(11-14)18-22(4,20)21/h7,9-13,18H,5-6,8H2,1-4H3,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide?
(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide has a molecular weight of 326.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide is sourced from PubChem (CID 100733908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).