methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate

C20H17N5O7S — CID 3492477

IUPACmethyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O7S/c1-12-7-8-21-20(22-12)24-33(30,31)17-5-3-15(4-6-17)23-18(26)13-9-14(19(27)32-2)11-16(10-13)25(28)29/h3-11H,1-2H3,(H,23,26)(H,21,22,24)
InChIKeyFLGVZJUWXMRGRN-UHFFFAOYSA-N
MW471.45 g/mol
LogP2.53
Rot. Bonds7

About methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 3492477) has the molecular formula C20H17N5O7S and a molecular weight of 471.45 g/mol. Its IUPAC name is methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID3492477
Molecular FormulaC20H17N5O7S
Molecular Weight471.45 g/mol
Exact Mass471.08
IUPAC Namemethyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O7S/c1-12-7-8-21-20(22-12)24-33(30,31)17-5-3-15(4-6-17)23-18(26)13-9-14(19(27)32-2)11-16(10-13)25(28)29/h3-11H,1-2H3,(H,23,26)(H,21,22,24)
InChIKeyFLGVZJUWXMRGRN-UHFFFAOYSA-N
XLogP2.53
TPSA170.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 2226523
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
3-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150968
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3364954
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
4-[dimethylsulfamoyl(methyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 30396309
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43909240
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 43908824
3-methoxy-1-methyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]pyrazole-4-carboxamide
CID 121079900

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate (CID 3492477) is methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is FLGVZJUWXMRGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O7S/c1-12-7-8-21-20(22-12)24-33(30,31)17-5-3-15(4-6-17)23-18(26)13-9-14(19(27)32-2)11-16(10-13)25(28)29/h3-11H,1-2H3,(H,23,26)(H,21,22,24).
What are the key properties of methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 471.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 3492477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).