N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide

C21H19N3O5S — CID 108799454

IUPACN-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5S/c1-15-19(8-5-9-20(15)24(26)27)21(25)23-17-10-12-18(13-11-17)30(28,29)22-14-16-6-3-2-4-7-16/h2-13,22H,14H2,1H3,(H,23,25)
InChIKeyCDDXCMNNQXFJKZ-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.63
Rot. Bonds7

About N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide

N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 108799454) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID108799454
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5S/c1-15-19(8-5-9-20(15)24(26)27)21(25)23-17-10-12-18(13-11-17)30(28,29)22-14-16-6-3-2-4-7-16/h2-13,22H,14H2,1H3,(H,23,25)
InChIKeyCDDXCMNNQXFJKZ-UHFFFAOYSA-N
XLogP3.63
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17147213
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4928896
2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 17362455
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
CID 33338693
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-[4-(benzylsulfamoyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 66863129

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide (CID 108799454) is N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is CDDXCMNNQXFJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-15-19(8-5-9-20(15)24(26)27)21(25)23-17-10-12-18(13-11-17)30(28,29)22-14-16-6-3-2-4-7-16/h2-13,22H,14H2,1H3,(H,23,25).
What are the key properties of N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide?
N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 425.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 108799454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).