N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C35H37ClFN3O4S — CID 133147839

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H37ClFN3O4S/c1-25-14-20-30(21-15-25)45(43,44)40(29-18-16-28(37)17-19-29)24-33(41)39(23-27-12-8-9-13-31(27)36)32(34(42)38-35(2,3)4)22-26-10-6-5-7-11-26/h5-21,32H,22-24H2,1-4H3,(H,38,42)
InChIKeyVJZPXPGMBBLHAB-UHFFFAOYSA-N
MW650.22 g/mol
LogP6.54
Rot. Bonds11

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133147839) has the molecular formula C35H37ClFN3O4S and a molecular weight of 650.22 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133147839
Molecular FormulaC35H37ClFN3O4S
Molecular Weight650.22 g/mol
Exact Mass649.22
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H37ClFN3O4S/c1-25-14-20-30(21-15-25)45(43,44)40(29-18-16-28(37)17-19-29)24-33(41)39(23-27-12-8-9-13-31(27)36)32(34(42)38-35(2,3)4)22-26-10-6-5-7-11-26/h5-21,32H,22-24H2,1-4H3,(H,38,42)
InChIKeyVJZPXPGMBBLHAB-UHFFFAOYSA-N
XLogP6.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147949
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193955
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125109763
(2R)-N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110260
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125092935
N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133147849
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103304
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094802
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608555
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092513
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103699
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133147833

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133147839) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is VJZPXPGMBBLHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN3O4S/c1-25-14-20-30(21-15-25)45(43,44)40(29-18-16-28(37)17-19-29)24-33(41)39(23-27-12-8-9-13-31(27)36)32(34(42)38-35(2,3)4)22-26-10-6-5-7-11-26/h5-21,32H,22-24H2,1-4H3,(H,38,42).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 650.22 g/mol, XLogP of 6.54, 11 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-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).