[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium

C17H30N3O3S+ — CID 8650554

IUPAC[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+][C@@H](C)C(=O)N(C)C)cc1
InChIInChI=1S/C17H29N3O3S/c1-7-20(8-2)24(22,23)16-11-9-15(10-12-16)13(3)18-14(4)17(21)19(5)6/h9-14,18H,7-8H2,1-6H3/p+1/t13-,14-/m0/s1
InChIKeyLKEDCOFWSAKXJL-KBPBESRZSA-O
MW356.51 g/mol
LogP0.82
Rot. Bonds8

About [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium (PubChem CID 8650554) has the molecular formula C17H30N3O3S+ and a molecular weight of 356.51 g/mol. Its IUPAC name is [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
PubChem CID8650554
Molecular FormulaC17H30N3O3S+
Molecular Weight356.51 g/mol
Exact Mass356.20
IUPAC Name[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+][C@@H](C)C(=O)N(C)C)cc1
InChIInChI=1S/C17H29N3O3S/c1-7-20(8-2)24(22,23)16-11-9-15(10-12-16)13(3)18-14(4)17(21)19(5)6/h9-14,18H,7-8H2,1-6H3/p+1/t13-,14-/m0/s1
InChIKeyLKEDCOFWSAKXJL-KBPBESRZSA-O
XLogP0.82
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9393814
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 8650124
[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8649883
2-amino-2-[4-(diethylsulfamoyl)phenyl]acetic acid
CID 5179933
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9394045
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9394040
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-methylbut-2-enamide
CID 31540675
4-[(1R)-2-bromo-1-hydroxyethyl]-N,N-diethylbenzenesulfonamide
CID 25324249
4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide
CID 53406864
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9393890
2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide
CID 8650299
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide
CID 119269826

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium (CID 8650554) is [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium is CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+][C@@H](C)C(=O)N(C)C)cc1.
What is the InChIKey of [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is LKEDCOFWSAKXJL-KBPBESRZSA-O. The full InChI is InChI=1S/C17H29N3O3S/c1-7-20(8-2)24(22,23)16-11-9-15(10-12-16)13(3)18-14(4)17(21)19(5)6/h9-14,18H,7-8H2,1-6H3/p+1/t13-,14-/m0/s1.
What are the key properties of [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 356.51 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8650554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).