N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide

C24H22ClN3O4 — CID 17111352

IUPACN-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C24H22ClN3O4/c1-24(2,3)17-7-4-15(5-8-17)22(29)26-18-9-11-19(12-10-18)27-23(30)16-6-13-20(25)21(14-16)28(31)32/h4-14H,1-3H3,(H,26,29)(H,27,30)
InChIKeySITGPTRCPRYJQZ-UHFFFAOYSA-N
MW451.91 g/mol
LogP6.05
Rot. Bonds5

About N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide

N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide (PubChem CID 17111352) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
PubChem CID17111352
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC NameN-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C24H22ClN3O4/c1-24(2,3)17-7-4-15(5-8-17)22(29)26-18-9-11-19(12-10-18)27-23(30)16-6-13-20(25)21(14-16)28(31)32/h4-14H,1-3H3,(H,26,29)(H,27,30)
InChIKeySITGPTRCPRYJQZ-UHFFFAOYSA-N
XLogP6.05
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 24639183
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 1340842
N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide
CID 9246011
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
4-(chloromethyl)-N-(4-chloro-3-nitrophenyl)benzamide
CID 43346941

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide (CID 17111352) is N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide?
The InChIKey is SITGPTRCPRYJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-24(2,3)17-7-4-15(5-8-17)22(29)26-18-9-11-19(12-10-18)27-23(30)16-6-13-20(25)21(14-16)28(31)32/h4-14H,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide?
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide has a molecular weight of 451.91 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 17111352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).