tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium

C20H27ClN3O3S+ — CID 9089870

IUPACtert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-20(2,3)23-14-4-13-22-19(25)15-5-11-18(12-6-15)28(26,27)24-17-9-7-16(21)8-10-17/h5-12,23-24H,4,13-14H2,1-3H3,(H,22,25)/p+1
InChIKeyUMNWAYIOZHQWDH-UHFFFAOYSA-O
MW424.97 g/mol
LogP2.62
Rot. Bonds8

About tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium

tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium (PubChem CID 9089870) has the molecular formula C20H27ClN3O3S+ and a molecular weight of 424.97 g/mol. Its IUPAC name is tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium
PubChem CID9089870
Molecular FormulaC20H27ClN3O3S+
Molecular Weight424.97 g/mol
Exact Mass424.15
IUPAC Nametert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-20(2,3)23-14-4-13-22-19(25)15-5-11-18(12-6-15)28(26,27)24-17-9-7-16(21)8-10-17/h5-12,23-24H,4,13-14H2,1-3H3,(H,22,25)/p+1
InChIKeyUMNWAYIOZHQWDH-UHFFFAOYSA-O
XLogP2.62
TPSA91.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 8531298
4-[(4-chlorophenyl)sulfonylamino]-N-(2-methylbutan-2-yl)benzamide
CID 94621798
N-butyl-4-(phenylsulfamoyl)benzamide
CID 18106255
4-[(4-chlorophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 94622380
4-[(4-methoxyphenyl)sulfamoyl]-N-[3-(methylamino)propyl]benzamide
CID 119431352
4-(benzenesulfonamido)-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 24635222
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)benzamide
CID 26593242
N-hexyl-4-(phenylsulfamoyl)benzamide
CID 32646547
N-butyl-4-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109058620
4-[(4-chlorophenyl)sulfamoyl]benzamide
CID 27187051
4-[(3,4-dichlorophenyl)sulfonylamino]-N-pentylbenzamide
CID 18279871
N-[2-[4-[(4-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-4-methoxybenzamide
CID 2447787

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium?
The IUPAC name of tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium (CID 9089870) is tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium is CC(C)(C)[NH2+]CCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium?
The InChIKey is UMNWAYIOZHQWDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClN3O3S/c1-20(2,3)23-14-4-13-22-19(25)15-5-11-18(12-6-15)28(26,27)24-17-9-7-16(21)8-10-17/h5-12,23-24H,4,13-14H2,1-3H3,(H,22,25)/p+1.
What are the key properties of tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium?
tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium has a molecular weight of 424.97 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[4-[(4-chlorophenyl)sulfamoyl]benzoyl]amino]propyl]azanium is sourced from PubChem (CID 9089870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).