methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate

C17H15ClN2O5S — CID 9258815

IUPACmethyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCSc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5S/c1-25-17(22)12-8-11(9-14(10-12)20(23)24)16(21)19-6-7-26-15-4-2-13(18)3-5-15/h2-5,8-10H,6-7H2,1H3,(H,19,21)
InChIKeyYFIOQDDPNUZZKS-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.56
Rot. Bonds7

About methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate

methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate (PubChem CID 9258815) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
PubChem CID9258815
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Namemethyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCSc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5S/c1-25-17(22)12-8-11(9-14(10-12)20(23)24)16(21)19-6-7-26-15-4-2-13(18)3-5-15/h2-5,8-10H,6-7H2,1H3,(H,19,21)
InChIKeyYFIOQDDPNUZZKS-UHFFFAOYSA-N
XLogP3.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55773702
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate
CID 66628033
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate (CID 9258815) is methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCSc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is YFIOQDDPNUZZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-25-17(22)12-8-11(9-14(10-12)20(23)24)16(21)19-6-7-26-15-4-2-13(18)3-5-15/h2-5,8-10H,6-7H2,1H3,(H,19,21).
What are the key properties of methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate?
methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 394.84 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9258815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).