(E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide

C16H25N3O3S — CID 138709590

IUPAC(E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide
SMILESCN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)c(C)c1)C(C)C
InChIInChI=1S/C16H25N3O3S/c1-10(2)15(18-5)9-12(4)16(20)19-23(21,22)13-6-7-14(17)11(3)8-13/h6-10,15,18H,17H2,1-5H3,(H,19,20)/b12-9+/t15-/m1/s1
InChIKeyDZNXONWUPPMWCN-SAAWKEMMSA-N
MW339.46 g/mol
LogP1.57
Rot. Bonds6

About (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide

(E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide (PubChem CID 138709590) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide
PubChem CID138709590
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide
SMILESCN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)c(C)c1)C(C)C
InChIInChI=1S/C16H25N3O3S/c1-10(2)15(18-5)9-12(4)16(20)19-23(21,22)13-6-7-14(17)11(3)8-13/h6-10,15,18H,17H2,1-5H3,(H,19,20)/b12-9+/t15-/m1/s1
InChIKeyDZNXONWUPPMWCN-SAAWKEMMSA-N
XLogP1.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide
CID 138709584
(E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide
CID 138709679
N-(4-amino-3-methylphenyl)sulfonylpropanamide
CID 23596867
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811
3-[(4-amino-3-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274847
1-(4-amino-3-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104522550
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
4-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-methylbenzenesulfonamide
CID 66179306
2-(4-amino-3-methylphenyl)sulfonylpropanenitrile
CID 81182427
2-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylacetamide
CID 81182333
4-amino-N-(2-hydroxypentyl)-3-methylbenzenesulfonamide
CID 113495499
2-(4-amino-3-methylphenyl)sulfonylbutanamide
CID 81182268

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
The IUPAC name of (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide (CID 138709590) is (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide.
What is the SMILES notation for (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
The canonical SMILES for (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide is CN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)c(C)c1)C(C)C.
What is the InChIKey of (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
The InChIKey is DZNXONWUPPMWCN-SAAWKEMMSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-10(2)15(18-5)9-12(4)16(20)19-23(21,22)13-6-7-14(17)11(3)8-13/h6-10,15,18H,17H2,1-5H3,(H,19,20)/b12-9+/t15-/m1/s1.
What are the key properties of (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide?
(E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide has a molecular weight of 339.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-(4-amino-3-methylphenyl)sulfonyl-2,5-dimethyl-4-(methylamino)hex-2-enamide is sourced from PubChem (CID 138709590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).