N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C30H36FN3O4S — CID 132739454

IUPACN-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H36FN3O4S/c1-22-11-15-26(16-12-22)34(39(37,38)27-17-13-25(31)14-18-27)21-28(35)33(20-19-24-9-7-6-8-10-24)23(2)29(36)32-30(3,4)5/h6-18,23H,19-21H2,1-5H3,(H,32,36)
InChIKeyOUXOGTUXFHUENV-UHFFFAOYSA-N
MW553.70 g/mol
LogP4.70
Rot. Bonds10

About N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132739454) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132739454
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC NameN-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H36FN3O4S/c1-22-11-15-26(16-12-22)34(39(37,38)27-17-13-25(31)14-18-27)21-28(35)33(20-19-24-9-7-6-8-10-24)23(2)29(36)32-30(3,4)5/h6-18,23H,19-21H2,1-5H3,(H,32,36)
InChIKeyOUXOGTUXFHUENV-UHFFFAOYSA-N
XLogP4.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125055368
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125069451
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125059508
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736034
(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125052822
N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132739411
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091610
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721897
(2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125049077
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132738348

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132739454) is N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide is Cc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is OUXOGTUXFHUENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-22-11-15-26(16-12-22)34(39(37,38)27-17-13-25(31)14-18-27)21-28(35)33(20-19-24-9-7-6-8-10-24)23(2)29(36)32-30(3,4)5/h6-18,23H,19-21H2,1-5H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 553.70 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132739454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).