3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide

C17H21N3O5S2 — CID 18206920

IUPAC3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)NNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-17(2,3)13-9-7-12(8-10-13)16(21)19-20-27(24,25)15-6-4-5-14(11-15)26(18,22)23/h4-11,20H,1-3H3,(H,19,21)(H2,18,22,23)
InChIKeyQAHULOLJVMODPR-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.25
Rot. Bonds5

About 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide

3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide (PubChem CID 18206920) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide
PubChem CID18206920
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)NNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-17(2,3)13-9-7-12(8-10-13)16(21)19-20-27(24,25)15-6-4-5-14(11-15)26(18,22)23/h4-11,20H,1-3H3,(H,19,21)(H2,18,22,23)
InChIKeyQAHULOLJVMODPR-UHFFFAOYSA-N
XLogP1.25
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 923515
4-chloro-N'-[3-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 8500429
sodium N'-(benzenesulfonyl)benzohydrazide
CID 54612136
3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid
CID 64670981
benzene-1,3-disulfonamide
CID 3090044
N'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
3-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 58728640
3,5-dimethoxy-N'-[3-(trifluoromethoxy)phenyl]sulfonylbenzohydrazide
CID 24662326
N'-(benzenesulfonyl)-4-(2-phenylethynyl)benzohydrazide
CID 10172619
4-hydroxy-N'-naphthalen-2-ylsulfonylbenzohydrazide
CID 2367622
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
N'-(benzenesulfonyl)naphthalene-2-carbohydrazide
CID 91444236

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide?
The IUPAC name of 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide (CID 18206920) is 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide?
The canonical SMILES for 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide is CC(C)(C)c1ccc(C(=O)NNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide?
The InChIKey is QAHULOLJVMODPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-17(2,3)13-9-7-12(8-10-13)16(21)19-20-27(24,25)15-6-4-5-14(11-15)26(18,22)23/h4-11,20H,1-3H3,(H,19,21)(H2,18,22,23).
What are the key properties of 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide?
3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide has a molecular weight of 411.51 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylbenzoyl)amino]sulfamoyl]benzenesulfonamide is sourced from PubChem (CID 18206920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).