N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide

C18H28N4O3S — CID 154112809

IUPACN-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide
SMILES[H]/N=C1\N(CCCC)CCN1S(=O)(=O)c1ccc(CCCNC(C)=O)cc1
InChIInChI=1S/C18H28N4O3S/c1-3-4-12-21-13-14-22(18(21)19)26(24,25)17-9-7-16(8-10-17)6-5-11-20-15(2)23/h7-10,19H,3-6,11-14H2,1-2H3,(H,20,23)/b19-18+
InChIKeyZKXXCMAQAGYFFO-VHEBQXMUSA-N
MW380.51 g/mol
LogP1.80
Rot. Bonds9

About N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide

N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide (PubChem CID 154112809) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide
PubChem CID154112809
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC NameN-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide
SMILES[H]/N=C1\N(CCCC)CCN1S(=O)(=O)c1ccc(CCCNC(C)=O)cc1
InChIInChI=1S/C18H28N4O3S/c1-3-4-12-21-13-14-22(18(21)19)26(24,25)17-9-7-16(8-10-17)6-5-11-20-15(2)23/h7-10,19H,3-6,11-14H2,1-2H3,(H,20,23)/b19-18+
InChIKeyZKXXCMAQAGYFFO-VHEBQXMUSA-N
XLogP1.80
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]pentanamide
CID 154093984
N-[2-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]acetamide
CID 163606352
1-butyl-3-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]thiourea
CID 13147604
3-[4-(3-tert-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propan-1-amine;dihydrochloride
CID 161393861
N-[2-[4-(3-cyclopentyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 159621088
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-2-methylbenzamide
CID 13155035
4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
CID 174437007
4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
CID 60906285
9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3777515
N-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-4-methoxybenzamide
CID 13155039
N-[3-(4-fluorophenyl)propyl]acetamide
CID 58997658

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide?
The IUPAC name of N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide (CID 154112809) is N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide?
The canonical SMILES for N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide is [H]/N=C1\N(CCCC)CCN1S(=O)(=O)c1ccc(CCCNC(C)=O)cc1.
What is the InChIKey of N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide?
The InChIKey is ZKXXCMAQAGYFFO-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-4-12-21-13-14-22(18(21)19)26(24,25)17-9-7-16(8-10-17)6-5-11-20-15(2)23/h7-10,19H,3-6,11-14H2,1-2H3,(H,20,23)/b19-18+.
What are the key properties of N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide?
N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide has a molecular weight of 380.51 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-butyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]propyl]acetamide is sourced from PubChem (CID 154112809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).