(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C34H34Cl2FN3O4S — CID 100699042

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl2FN3O4S/c1-2-3-21-38-34(42)32(22-25-13-6-4-7-14-25)39(23-27-28(35)17-12-18-29(27)36)33(41)24-40(31-20-11-10-19-30(31)37)45(43,44)26-15-8-5-9-16-26/h4-20,32H,2-3,21-24H2,1H3,(H,38,42)/t32-/m0/s1
InChIKeyGDSGQBJOFQSWRG-YTTGMZPUSA-N
MW670.63 g/mol
LogP6.88
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100699042) has the molecular formula C34H34Cl2FN3O4S and a molecular weight of 670.63 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100699042
Molecular FormulaC34H34Cl2FN3O4S
Molecular Weight670.63 g/mol
Exact Mass669.16
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl2FN3O4S/c1-2-3-21-38-34(42)32(22-25-13-6-4-7-14-25)39(23-27-28(35)17-12-18-29(27)36)33(41)24-40(31-20-11-10-19-30(31)37)45(43,44)26-15-8-5-9-16-26/h4-20,32H,2-3,21-24H2,1H3,(H,38,42)/t32-/m0/s1
InChIKeyGDSGQBJOFQSWRG-YTTGMZPUSA-N
XLogP6.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.63
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207448
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690167
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207404
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100699174
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133206701
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643875
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100698560
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152784
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207521
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607279
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100705493
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100699042) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is GDSGQBJOFQSWRG-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O4S/c1-2-3-21-38-34(42)32(22-25-13-6-4-7-14-25)39(23-27-28(35)17-12-18-29(27)36)33(41)24-40(31-20-11-10-19-30(31)37)45(43,44)26-15-8-5-9-16-26/h4-20,32H,2-3,21-24H2,1H3,(H,38,42)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 670.63 g/mol, XLogP of 6.88, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100699042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).