methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate

C23H21N3O7S — CID 1241800

IUPACmethyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O7S/c1-25(15-16-6-4-3-5-7-16)34(31,32)21-10-8-19(9-11-21)24-22(27)17-12-18(23(28)33-2)14-20(13-17)26(29)30/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyYUMJMSIRELURNB-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.45
Rot. Bonds8

About methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 1241800) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID1241800
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Namemethyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O7S/c1-25(15-16-6-4-3-5-7-16)34(31,32)21-10-8-19(9-11-21)24-22(27)17-12-18(23(28)33-2)14-20(13-17)26(29)30/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyYUMJMSIRELURNB-UHFFFAOYSA-N
XLogP3.45
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

3-[benzyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 109064666
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 18209003
N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4928896
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 26253511
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
4-[benzyl(methyl)sulfamoyl]-N-(3,5-dichlorophenyl)benzamide
CID 23825383
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
N-[4-(dipropylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4929164
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-bromobenzamide
CID 1014272
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(butanoylamino)benzamide
CID 1025638

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate (CID 1241800) is methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is YUMJMSIRELURNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-25(15-16-6-4-3-5-7-16)34(31,32)21-10-8-19(9-11-21)24-22(27)17-12-18(23(28)33-2)14-20(13-17)26(29)30/h3-14H,15H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 483.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 1241800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).