N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide

C20H32N4O3S — CID 154093984

IUPACN-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
SMILES[H]/N=C1\N(CCCC)CCN1S(=O)(=O)c1ccc(CCNC(=O)CCCC)cc1
InChIInChI=1S/C20H32N4O3S/c1-3-5-7-19(25)22-13-12-17-8-10-18(11-9-17)28(26,27)24-16-15-23(20(24)21)14-6-4-2/h8-11,21H,3-7,12-16H2,1-2H3,(H,22,25)/b21-20+
InChIKeyCUVQBJMWRGMHCY-QZQOTICOSA-N
MW408.57 g/mol
LogP2.58
Rot. Bonds11

About N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide

N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide (PubChem CID 154093984) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide.

Molecular Properties

Compound NameN-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
PubChem CID154093984
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
SMILES[H]/N=C1\N(CCCC)CCN1S(=O)(=O)c1ccc(CCNC(=O)CCCC)cc1
InChIInChI=1S/C20H32N4O3S/c1-3-5-7-19(25)22-13-12-17-8-10-18(11-9-17)28(26,27)24-16-15-23(20(24)21)14-6-4-2/h8-11,21H,3-7,12-16H2,1-2H3,(H,22,25)/b21-20+
InChIKeyCUVQBJMWRGMHCY-QZQOTICOSA-N
XLogP2.58
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 154085320
N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide
CID 154112809
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
CID 13147604
N-[2-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 163606352
N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
N-[2-[4-(3-cyclopentyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 159621088
N-[2-[4-[(4-methylpiperidin-1-yl)carbamoylsulfamoyl]phenyl]ethyl]hexanamide
CID 21389065
4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
CID 60906285
1-(2,2-dimethylpropyl)-3-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2H-pyridine-6-carboxylic acid
CID 54514869
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide
CID 13155035

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide?
The IUPAC name of N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide (CID 154093984) is N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide.
What is the SMILES notation for N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide?
The canonical SMILES for N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide is [H]/N=C1\N(CCCC)CCN1S(=O)(=O)c1ccc(CCNC(=O)CCCC)cc1.
What is the InChIKey of N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide?
The InChIKey is CUVQBJMWRGMHCY-QZQOTICOSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-3-5-7-19(25)22-13-12-17-8-10-18(11-9-17)28(26,27)24-16-15-23(20(24)21)14-6-4-2/h8-11,21H,3-7,12-16H2,1-2H3,(H,22,25)/b21-20+.
What are the key properties of N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide?
N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide has a molecular weight of 408.57 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide is sourced from PubChem (CID 154093984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).