N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C35H37F2N3O5S — CID 133231946

IUPACN-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C35H37F2N3O5S/c1-3-4-22-38-35(42)33(23-26-10-6-5-7-11-26)39(24-27-12-8-9-13-32(27)37)34(41)25-40(29-16-14-28(36)15-17-29)46(43,44)31-20-18-30(45-2)19-21-31/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)
InChIKeyHTMPZKJYSHGXNN-UHFFFAOYSA-N
MW649.76 g/mol
LogP5.73
Rot. Bonds15

About N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133231946) has the molecular formula C35H37F2N3O5S and a molecular weight of 649.76 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133231946
Molecular FormulaC35H37F2N3O5S
Molecular Weight649.76 g/mol
Exact Mass649.24
IUPAC NameN-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C35H37F2N3O5S/c1-3-4-22-38-35(42)33(23-26-10-6-5-7-11-26)39(24-27-12-8-9-13-32(27)37)34(41)25-40(29-16-14-28(36)15-17-29)46(43,44)31-20-18-30(45-2)19-21-31/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)
InChIKeyHTMPZKJYSHGXNN-UHFFFAOYSA-N
XLogP5.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100648419
(2R)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100657020
(2S)-N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657376
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100685581
(2R)-N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595472
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100624924
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582024
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100646784
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258485
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643426
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100707531
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152479

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133231946) is N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is HTMPZKJYSHGXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N3O5S/c1-3-4-22-38-35(42)33(23-26-10-6-5-7-11-26)39(24-27-12-8-9-13-32(27)37)34(41)25-40(29-16-14-28(36)15-17-29)46(43,44)31-20-18-30(45-2)19-21-31/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42).
What are the key properties of N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 649.76 g/mol, XLogP of 5.73, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133231946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).