N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide

C32H32ClN3O4S — CID 99939703

IUPACN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C32H32ClN3O4S/c1-32(2,3)25-17-15-24(16-18-25)31(38)35-28-9-6-8-27(20-28)34-30(37)23-13-11-22(12-14-23)21-36(41(4,39)40)29-10-5-7-26(33)19-29/h5-20H,21H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyOSZTYKAVYKKDEM-UHFFFAOYSA-N
MW590.15 g/mol
LogP7.11
Rot. Bonds8

About N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 99939703) has the molecular formula C32H32ClN3O4S and a molecular weight of 590.15 g/mol. Its IUPAC name is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide
PubChem CID99939703
Molecular FormulaC32H32ClN3O4S
Molecular Weight590.15 g/mol
Exact Mass589.18
IUPAC NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C32H32ClN3O4S/c1-32(2,3)25-17-15-24(16-18-25)31(38)35-28-9-6-8-27(20-28)34-30(37)23-13-11-22(12-14-23)21-36(41(4,39)40)29-10-5-7-26(33)19-29/h5-20H,21H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyOSZTYKAVYKKDEM-UHFFFAOYSA-N
XLogP7.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.15
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1319509
4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
CID 99957213
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[3-(methoxymethyl)phenyl]benzamide
CID 100500590
ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
N-(3-chloro-4-methylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100587658
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1317339
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43880944

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide (CID 99939703) is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)c2)cc1.
What is the InChIKey of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is OSZTYKAVYKKDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O4S/c1-32(2,3)25-17-15-24(16-18-25)31(38)35-28-9-6-8-27(20-28)34-30(37)23-13-11-22(12-14-23)21-36(41(4,39)40)29-10-5-7-26(33)19-29/h5-20H,21H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide?
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 590.15 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-[(3-chloro-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 99939703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).