N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

C20H21ClN2O2S — CID 55650261

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O2S/c1-13-11-18(13)20(25)23-16-4-2-3-14(12-16)19(24)22-9-10-26-17-7-5-15(21)6-8-17/h2-8,12-13,18H,9-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyPUPTVLJRJXEEMR-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.46
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (PubChem CID 55650261) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
PubChem CID55650261
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
SMILESCC1CC1C(=O)Nc1cccc(C(=O)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O2S/c1-13-11-18(13)20(25)23-16-4-2-3-14(12-16)19(24)22-9-10-26-17-7-5-15(21)6-8-17/h2-8,12-13,18H,9-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyPUPTVLJRJXEEMR-UHFFFAOYSA-N
XLogP4.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropanecarbonylamino)-N-(2-phenylsulfanylethyl)benzamide
CID 31444384
N-[3-(methylamino)propyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide;hydrochloride
CID 119432738
N-[3-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 46450403
N-[2-(4-fluorophenyl)ethyl]-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 38705932
3-[(2-methylcyclopropanecarbonyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 51318010
3-[(2-methylcyclopropanecarbonyl)amino]-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 55863094
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55667829
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342
N-[2-(methylamino)propyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 120827773
N-(2-fluorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 39889326
N-[2-(2-methoxyphenyl)ethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 42959283
3-[(2-methylcyclopropanecarbonyl)amino]-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536660

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide (CID 55650261) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is CC1CC1C(=O)Nc1cccc(C(=O)NCCSc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
The InChIKey is PUPTVLJRJXEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-13-11-18(13)20(25)23-16-4-2-3-14(12-16)19(24)22-9-10-26-17-7-5-15(21)6-8-17/h2-8,12-13,18H,9-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide has a molecular weight of 388.92 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 55650261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).