N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C37H42FN3O6S — CID 133147267

IUPACN-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C37H42FN3O6S/c1-26-11-10-14-28(21-26)24-40(32(36(43)39-37(2,3)4)22-27-12-8-7-9-13-27)35(42)25-41(30-17-15-29(38)16-18-30)48(44,45)31-19-20-33(46-5)34(23-31)47-6/h7-21,23,32H,22,24-25H2,1-6H3,(H,39,43)
InChIKeyRVIUGHUFASTQID-UHFFFAOYSA-N
MW675.82 g/mol
LogP5.90
Rot. Bonds13

About N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133147267) has the molecular formula C37H42FN3O6S and a molecular weight of 675.82 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133147267
Molecular FormulaC37H42FN3O6S
Molecular Weight675.82 g/mol
Exact Mass675.28
IUPAC NameN-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C37H42FN3O6S/c1-26-11-10-14-28(21-26)24-40(32(36(43)39-37(2,3)4)22-27-12-8-7-9-13-27)35(42)25-41(30-17-15-29(38)16-18-30)48(44,45)31-19-20-33(46-5)34(23-31)47-6/h7-21,23,32H,22,24-25H2,1-6H3,(H,39,43)
InChIKeyRVIUGHUFASTQID-UHFFFAOYSA-N
XLogP5.90
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643123
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125102402
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132749375
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227586
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111563
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198071
(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125098877
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125108960
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125086633
N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198086
(2R)-N-tert-butyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125091979
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641306

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133147267) is N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RVIUGHUFASTQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN3O6S/c1-26-11-10-14-28(21-26)24-40(32(36(43)39-37(2,3)4)22-27-12-8-7-9-13-27)35(42)25-41(30-17-15-29(38)16-18-30)48(44,45)31-19-20-33(46-5)34(23-31)47-6/h7-21,23,32H,22,24-25H2,1-6H3,(H,39,43).
What are the key properties of N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 675.82 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).