N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

C16H22N4O3S2 — CID 100515201

IUPACN-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H22N4O3S2/c1-19(25(22,23)15-6-4-14(24-2)5-7-15)12-16(21)18-8-3-10-20-11-9-17-13-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,18,21)
InChIKeyIHAGEJXLEVCZBA-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.43
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (PubChem CID 100515201) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
PubChem CID100515201
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H22N4O3S2/c1-19(25(22,23)15-6-4-14(24-2)5-7-15)12-16(21)18-8-3-10-20-11-9-17-13-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,18,21)
InChIKeyIHAGEJXLEVCZBA-UHFFFAOYSA-N
XLogP1.43
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6493717
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 55963554
N-(4-chlorophenyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100530866
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 100758181
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119352881
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide
CID 6492937
2-[benzenesulfonyl(methyl)amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 95908806

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (CID 100515201) is N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The InChIKey is IHAGEJXLEVCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-19(25(22,23)15-6-4-14(24-2)5-7-15)12-16(21)18-8-3-10-20-11-9-17-13-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,18,21).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide has a molecular weight of 382.51 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100515201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).