methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate

C18H19N3O7S — CID 55711483

IUPACmethyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)c2cccc(NS(C)(=O)=O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7S/c1-11(12-5-4-6-15(8-12)20-29(3,26)27)19-17(22)13-7-14(18(23)28-2)10-16(9-13)21(24)25/h4-11,20H,1-3H3,(H,19,22)
InChIKeyHSVXOBKSYIKANG-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.24
Rot. Bonds7

About methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate

methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 55711483) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate
PubChem CID55711483
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Namemethyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)c2cccc(NS(C)(=O)=O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7S/c1-11(12-5-4-6-15(8-12)20-29(3,26)27)19-17(22)13-7-14(18(23)28-2)10-16(9-13)21(24)25/h4-11,20H,1-3H3,(H,19,22)
InChIKeyHSVXOBKSYIKANG-UHFFFAOYSA-N
XLogP2.24
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-4-(methoxymethyl)benzamide
CID 51947344
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-3-(propanoylamino)benzamide
CID 55837471
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9262366
methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate
CID 91468652
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate (CID 55711483) is methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NC(C)c2cccc(NS(C)(=O)=O)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is HSVXOBKSYIKANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-11(12-5-4-6-15(8-12)20-29(3,26)27)19-17(22)13-7-14(18(23)28-2)10-16(9-13)21(24)25/h4-11,20H,1-3H3,(H,19,22).
What are the key properties of methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 421.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55711483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).