(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C25H35FN4O4S — CID 125082278

IUPAC(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35FN4O4S/c1-6-19(3)27-25(32)23(7-2)29(17-20-11-9-8-10-12-20)24(31)18-30(35(33,34)28(4)5)22-15-13-21(26)14-16-22/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,27,32)/t19-,23-/m0/s1
InChIKeyHJVPQPKPYKJQKA-CVDCTZTESA-N
MW506.64 g/mol
LogP3.16
Rot. Bonds12

About (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125082278) has the molecular formula C25H35FN4O4S and a molecular weight of 506.64 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID125082278
Molecular FormulaC25H35FN4O4S
Molecular Weight506.64 g/mol
Exact Mass506.24
IUPAC Name(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35FN4O4S/c1-6-19(3)27-25(32)23(7-2)29(17-20-11-9-8-10-12-20)24(31)18-30(35(33,34)28(4)5)22-15-13-21(26)14-16-22/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,27,32)/t19-,23-/m0/s1
InChIKeyHJVPQPKPYKJQKA-CVDCTZTESA-N
XLogP3.16
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125093052
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094146
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125097361
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091278
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125084591
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125104361
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572005
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100710012
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
CID 125085127
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100672282
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647518
(2R)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100732797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125082278) is (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is HJVPQPKPYKJQKA-CVDCTZTESA-N. The full InChI is InChI=1S/C25H35FN4O4S/c1-6-19(3)27-25(32)23(7-2)29(17-20-11-9-8-10-12-20)24(31)18-30(35(33,34)28(4)5)22-15-13-21(26)14-16-22/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,27,32)/t19-,23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 506.64 g/mol, XLogP of 3.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125082278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).