(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C29H33ClFN3O4S — CID 100689803

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClFN3O4S/c1-4-21(3)32-29(36)27(5-2)33(19-22-11-9-10-14-26(22)30)28(35)20-34(24-17-15-23(31)16-18-24)39(37,38)25-12-7-6-8-13-25/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,27-/m1/s1
InChIKeyFREHJZSZUOJNOA-JIPXPUAJSA-N
MW574.12 g/mol
LogP5.40
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 100689803) has the molecular formula C29H33ClFN3O4S and a molecular weight of 574.12 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID100689803
Molecular FormulaC29H33ClFN3O4S
Molecular Weight574.12 g/mol
Exact Mass573.19
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClFN3O4S/c1-4-21(3)32-29(36)27(5-2)33(19-22-11-9-10-14-26(22)30)28(35)20-34(24-17-15-23(31)16-18-24)39(37,38)25-12-7-6-8-13-25/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,27-/m1/s1
InChIKeyFREHJZSZUOJNOA-JIPXPUAJSA-N
XLogP5.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100689814
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100692248
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133220858
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125077119
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125093696
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132740851
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125093497
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101653
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100689787
(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-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125105246
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100709790

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 100689803) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is FREHJZSZUOJNOA-JIPXPUAJSA-N. The full InChI is InChI=1S/C29H33ClFN3O4S/c1-4-21(3)32-29(36)27(5-2)33(19-22-11-9-10-14-26(22)30)28(35)20-34(24-17-15-23(31)16-18-24)39(37,38)25-12-7-6-8-13-25/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,27-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 574.12 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 100689803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).