N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide

C16H21N3O3S — CID 138047388

IUPACN-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCCCc2ncc[nH]2)cc1S(C)(=O)=O
InChIInChI=1S/C16H21N3O3S/c1-12-6-7-13(11-14(12)23(2,21)22)16(20)19-8-4-3-5-15-17-9-10-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGOWMFKKMLZCAMJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.87
Rot. Bonds7

About N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide

N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide (PubChem CID 138047388) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide
PubChem CID138047388
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)NCCCCc2ncc[nH]2)cc1S(C)(=O)=O
InChIInChI=1S/C16H21N3O3S/c1-12-6-7-13(11-14(12)23(2,21)22)16(20)19-8-4-3-5-15-17-9-10-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGOWMFKKMLZCAMJ-UHFFFAOYSA-N
XLogP1.87
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.87
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

N-[2-(1H-imidazol-2-yl)ethyl]-2,3-dimethyl-1,4-dihydroquinoxaline-6-carboxamide
CID 91901456
4-methyl-N-[2-(methylamino)ethyl]-3-methylsulfonylbenzamide
CID 119501364
3,5-dibromo-N-[3-(1H-imidazol-2-yl)propyl]benzamide
CID 107973143
N-[2-(1H-imidazol-2-yl)ethyl]-5-methylfuran-3-carboxamide
CID 114821905
3-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
CID 115620189
3-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-5-methylbenzamide
CID 115668440
N-[2-(1H-imidazol-2-yl)ethyl]-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 122564999
N-[2-(1H-imidazol-2-yl)ethyl]-3-propan-2-ylbenzamide
CID 134598612
4-fluoro-N-[3-[3-(1H-imidazol-2-yl)propylamino]-3-oxopropyl]benzamide
CID 135115730
5-amino-N-[2-(1H-imidazol-2-yl)ethyl]-2,4-dimethylbenzamide
CID 102705968
N-[2-[2-(1H-imidazol-2-yl)ethylamino]-2-oxoethyl]-4-methylbenzamide
CID 115670758
N-[2-(1H-imidazol-2-yl)ethyl]-4-methylthiophene-3-carboxamide
CID 115679033

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide (CID 138047388) is N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide is Cc1ccc(C(=O)NCCCCc2ncc[nH]2)cc1S(C)(=O)=O.
What is the InChIKey of N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide?
The InChIKey is GOWMFKKMLZCAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-6-7-13(11-14(12)23(2,21)22)16(20)19-8-4-3-5-15-17-9-10-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide?
N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide has a molecular weight of 335.43 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 138047388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).