N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide

C31H25Cl3N2O5S — CID 56847024

IUPACN'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)N(C(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H25Cl3N2O5S/c1-31(2,3)23-10-18-27(19-11-23)42(40,41)36(30(39)22-8-16-26(34)17-9-22)35(28(37)20-4-12-24(32)13-5-20)29(38)21-6-14-25(33)15-7-21/h4-19H,1-3H3
InChIKeyQOQGNSISCUCQIS-UHFFFAOYSA-N
MW643.98 g/mol
LogP7.67
Rot. Bonds5

About N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide

N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide (PubChem CID 56847024) has the molecular formula C31H25Cl3N2O5S and a molecular weight of 643.98 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide
PubChem CID56847024
Molecular FormulaC31H25Cl3N2O5S
Molecular Weight643.98 g/mol
Exact Mass642.05
IUPAC NameN'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)N(C(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H25Cl3N2O5S/c1-31(2,3)23-10-18-27(19-11-23)42(40,41)36(30(39)22-8-16-26(34)17-9-22)35(28(37)20-4-12-24(32)13-5-20)29(38)21-6-14-25(33)15-7-21/h4-19H,1-3H3
InChIKeyQOQGNSISCUCQIS-UHFFFAOYSA-N
XLogP7.67
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.98
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 56847025
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
N,N'-diacetyl-4-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 3820065
4-chloro-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597499
N'-(benzenesulfonyl)-N'-tert-butyl-4-chlorobenzohydrazide
CID 134120408
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
1-(4-tert-butylbenzoyl)-3-(4-chlorophenyl)sulfonylimidazol-2-one
CID 8593852
N-(benzenesulfonyl)-4-tert-butyl-N-(4-ethylphenyl)benzamide
CID 19211034
4-tert-butyl-N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19211038
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
4-[[(4-tert-butylbenzoyl)amino]carbamoyl]-N-methoxy-N-methylbenzenesulfonamide
CID 9327451
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide?
The IUPAC name of N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide (CID 56847024) is N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide.
What is the SMILES notation for N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide?
The canonical SMILES for N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide is CC(C)(C)c1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)N(C(=O)c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide?
The InChIKey is QOQGNSISCUCQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3N2O5S/c1-31(2,3)23-10-18-27(19-11-23)42(40,41)36(30(39)22-8-16-26(34)17-9-22)35(28(37)20-4-12-24(32)13-5-20)29(38)21-6-14-25(33)15-7-21/h4-19H,1-3H3.
What are the key properties of N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide?
N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide has a molecular weight of 643.98 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylphenyl)sulfonyl-4-chloro-N,N'-bis(4-chlorobenzoyl)benzohydrazide is sourced from PubChem (CID 56847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).