3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide

C20H20ClN5O3S — CID 90919495

IUPAC3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide
SMILESCS(=O)(=O)c1ccc(N/C(=N/CCc2cnc[nH]2)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClN5O3S/c1-30(28,29)18-7-5-16(6-8-18)25-20(23-10-9-17-12-22-13-24-17)26-19(27)14-3-2-4-15(21)11-14/h2-8,11-13H,9-10H2,1H3,(H,22,24)(H2,23,25,26,27)
InChIKeyDEKSJBFQCFTUGT-UHFFFAOYSA-N
MW445.93 g/mol
LogP2.91
Rot. Bonds6

About 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide

3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide (PubChem CID 90919495) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide
PubChem CID90919495
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide
SMILESCS(=O)(=O)c1ccc(N/C(=N/CCc2cnc[nH]2)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClN5O3S/c1-30(28,29)18-7-5-16(6-8-18)25-20(23-10-9-17-12-22-13-24-17)26-19(27)14-3-2-4-15(21)11-14/h2-8,11-13H,9-10H2,1H3,(H,22,24)(H2,23,25,26,27)
InChIKeyDEKSJBFQCFTUGT-UHFFFAOYSA-N
XLogP2.91
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide
CID 25227130
3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
CID 91310412
3-chloro-N-[N-(2,6-diethylphenyl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]benzamide
CID 91167524
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90890998
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(2-phenylphenyl)carbamimidoyl]-3-methylbenzamide
CID 90934781
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90854650
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46283046
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide (CID 90919495) is 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide is CS(=O)(=O)c1ccc(N/C(=N/CCc2cnc[nH]2)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide?
The InChIKey is DEKSJBFQCFTUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-30(28,29)18-7-5-16(6-8-18)25-20(23-10-9-17-12-22-13-24-17)26-19(27)14-3-2-4-15(21)11-14/h2-8,11-13H,9-10H2,1H3,(H,22,24)(H2,23,25,26,27).
What are the key properties of 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide?
3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide has a molecular weight of 445.93 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-methylsulfonylphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 90919495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).