N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide

C21H17N5O7S2 — CID 4929027

IUPACN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O7S2/c27-20(15-10-17(25(28)29)12-18(11-15)26(30)31)24-21(34)23-16-6-8-19(9-7-16)35(32,33)22-13-14-4-2-1-3-5-14/h1-12,22H,13H2,(H2,23,24,27,34)
InChIKeyPBHHMYPPFWRCEE-UHFFFAOYSA-N
MW515.53 g/mol
LogP3.11
Rot. Bonds8

About N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 4929027) has the molecular formula C21H17N5O7S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
PubChem CID4929027
Molecular FormulaC21H17N5O7S2
Molecular Weight515.53 g/mol
Exact Mass515.06
IUPAC NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O7S2/c27-20(15-10-17(25(28)29)12-18(11-15)26(30)31)24-21(34)23-16-6-8-19(9-7-16)35(32,33)22-13-14-4-2-1-3-5-14/h1-12,22H,13H2,(H2,23,24,27,34)
InChIKeyPBHHMYPPFWRCEE-UHFFFAOYSA-N
XLogP3.11
TPSA173.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4928896
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4923260
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 4929109
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
CID 90654786

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide (CID 4929027) is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is PBHHMYPPFWRCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O7S2/c27-20(15-10-17(25(28)29)12-18(11-15)26(30)31)24-21(34)23-16-6-8-19(9-7-16)35(32,33)22-13-14-4-2-1-3-5-14/h1-12,22H,13H2,(H2,23,24,27,34).
What are the key properties of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 515.53 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4929027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).