(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide

C20H34N3O4S+ — CID 8899041

IUPAC(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1C
InChIInChI=1S/C20H33N3O4S/c1-7-23(8-2)28(25,26)19-11-18(10-9-14(19)3)21-20(24)17(6)22-12-15(4)27-16(5)13-22/h9-11,15-17H,7-8,12-13H2,1-6H3,(H,21,24)/p+1/t15-,16-,17+/m1/s1
InChIKeyJVUCHMAVBRTZSM-ZACQAIPSSA-O
MW412.58 g/mol
LogP1.04
Rot. Bonds7

About (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide

(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide (PubChem CID 8899041) has the molecular formula C20H34N3O4S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
PubChem CID8899041
Molecular FormulaC20H34N3O4S+
Molecular Weight412.58 g/mol
Exact Mass412.23
IUPAC Name(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1C
InChIInChI=1S/C20H33N3O4S/c1-7-23(8-2)28(25,26)19-11-18(10-9-14(19)3)21-20(24)17(6)22-12-15(4)27-16(5)13-22/h9-11,15-17H,7-8,12-13H2,1-6H3,(H,21,24)/p+1/t15-,16-,17+/m1/s1
InChIKeyJVUCHMAVBRTZSM-ZACQAIPSSA-O
XLogP1.04
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 8899039
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 8772028
(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356678
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 41293196
N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 31973095
(2R)-N-(3-cyanophenyl)-2-[3-(diethylsulfamoyl)-4-methylanilino]propanamide
CID 25408581
[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772027
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 41101694
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide
CID 26521292
ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
CID 42971989
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 30880575

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
The IUPAC name of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide (CID 8899041) is (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
The canonical SMILES for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1C.
What is the InChIKey of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
The InChIKey is JVUCHMAVBRTZSM-ZACQAIPSSA-O. The full InChI is InChI=1S/C20H33N3O4S/c1-7-23(8-2)28(25,26)19-11-18(10-9-14(19)3)21-20(24)17(6)22-12-15(4)27-16(5)13-22/h9-11,15-17H,7-8,12-13H2,1-6H3,(H,21,24)/p+1/t15-,16-,17+/m1/s1.
What are the key properties of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide?
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide has a molecular weight of 412.58 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide is sourced from PubChem (CID 8899041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).