N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

C19H30N2O3S2 — CID 43060632

IUPACN-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCCC(C)C
InChIInChI=1S/C19H30N2O3S2/c1-16(2)8-7-13-20-19(22)18(11-14-25-3)21-26(23,24)15-12-17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18,21H,7-8,11,13-14H2,1-3H3,(H,20,22)/b15-12+
InChIKeyIIYCEPGQISQRMS-NTCAYCPXSA-N
MW398.59 g/mol
LogP3.25
Rot. Bonds12

About N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (PubChem CID 43060632) has the molecular formula C19H30N2O3S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
PubChem CID43060632
Molecular FormulaC19H30N2O3S2
Molecular Weight398.59 g/mol
Exact Mass398.17
IUPAC NameN-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCCC(C)C
InChIInChI=1S/C19H30N2O3S2/c1-16(2)8-7-13-20-19(22)18(11-14-25-3)21-26(23,24)15-12-17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18,21H,7-8,11,13-14H2,1-3H3,(H,20,22)/b15-12+
InChIKeyIIYCEPGQISQRMS-NTCAYCPXSA-N
XLogP3.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide with MolForge

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Related Compounds

methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate
CID 43004185
N-[(4-chlorophenyl)methyl]-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 134016811
(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 52894474
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004618
4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 16573293
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004293
(2R)-2-(methylamino)-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrochloride
CID 158413388
N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 42910795
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
(2S)-3-phenyl-2-(2-phenylethenylsulfonylamino)propanoic acid
CID 706131
5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 43237908

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The IUPAC name of N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (CID 43060632) is N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The canonical SMILES for N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCCC(C)C.
What is the InChIKey of N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The InChIKey is IIYCEPGQISQRMS-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H30N2O3S2/c1-16(2)8-7-13-20-19(22)18(11-14-25-3)21-26(23,24)15-12-17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18,21H,7-8,11,13-14H2,1-3H3,(H,20,22)/b15-12+.
What are the key properties of N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide has a molecular weight of 398.59 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is sourced from PubChem (CID 43060632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).