N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

C20H32N2O4S — CID 42910795

IUPACN-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCCCCOCCCNC(=O)C(NS(=O)(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H32N2O4S/c1-4-5-14-26-15-9-13-21-20(23)19(17(2)3)22-27(24,25)16-12-18-10-7-6-8-11-18/h6-8,10-12,16-17,19,22H,4-5,9,13-15H2,1-3H3,(H,21,23)/b16-12+
InChIKeySHGOMEISRMZDHS-FOWTUZBSSA-N
MW396.55 g/mol
LogP2.92
Rot. Bonds13

About N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (PubChem CID 42910795) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
PubChem CID42910795
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC NameN-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCCCCOCCCNC(=O)C(NS(=O)(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H32N2O4S/c1-4-5-14-26-15-9-13-21-20(23)19(17(2)3)22-27(24,25)16-12-18-10-7-6-8-11-18/h6-8,10-12,16-17,19,22H,4-5,9,13-15H2,1-3H3,(H,21,23)/b16-12+
InChIKeySHGOMEISRMZDHS-FOWTUZBSSA-N
XLogP2.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 24614418
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 24548850
(E)-N-[3-(2-methoxyethoxy)propyl]-2-phenylethenesulfonamide
CID 47121888
[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916
methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
CID 18204954
(2,3-difluorophenyl)methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 42921231
(E)-N-[1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylethenesulfonamide
CID 17461555
[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3873515
N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43060632
3-amino-N-(3-butoxypropyl)-2-methyl-3-phenylpropanamide
CID 115737917
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The IUPAC name of N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (CID 42910795) is N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The canonical SMILES for N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is CCCCOCCCNC(=O)C(NS(=O)(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The InChIKey is SHGOMEISRMZDHS-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-4-5-14-26-15-9-13-21-20(23)19(17(2)3)22-27(24,25)16-12-18-10-7-6-8-11-18/h6-8,10-12,16-17,19,22H,4-5,9,13-15H2,1-3H3,(H,21,23)/b16-12+.
What are the key properties of N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide has a molecular weight of 396.55 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is sourced from PubChem (CID 42910795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).