2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H35ClFN3O4S — CID 133262538

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H35ClFN3O4S/c1-24(2)37-34(41)32(21-26-12-5-4-6-13-26)38(22-27-14-8-9-15-30(27)36)33(40)23-39(31-16-10-7-11-25(31)3)44(42,43)29-19-17-28(35)18-20-29/h4-20,24,32H,21-23H2,1-3H3,(H,37,41)
InChIKeyNBXBYDLAAPFUNI-UHFFFAOYSA-N
MW636.19 g/mol
LogP6.15
Rot. Bonds12

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133262538) has the molecular formula C34H35ClFN3O4S and a molecular weight of 636.19 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133262538
Molecular FormulaC34H35ClFN3O4S
Molecular Weight636.19 g/mol
Exact Mass635.20
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H35ClFN3O4S/c1-24(2)37-34(41)32(21-26-12-5-4-6-13-26)38(22-27-14-8-9-15-30(27)36)33(40)23-39(31-16-10-7-11-25(31)3)44(42,43)29-19-17-28(35)18-20-29/h4-20,24,32H,21-23H2,1-3H3,(H,37,41)
InChIKeyNBXBYDLAAPFUNI-UHFFFAOYSA-N
XLogP6.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.19
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070973
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076895
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262384
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154048
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100507615
(2S)-N-[(2R)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111580
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111427
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262466
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256651
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100510998
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502012
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630776

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133262538) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is NBXBYDLAAPFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O4S/c1-24(2)37-34(41)32(21-26-12-5-4-6-13-26)38(22-27-14-8-9-15-30(27)36)33(40)23-39(31-16-10-7-11-25(31)3)44(42,43)29-19-17-28(35)18-20-29/h4-20,24,32H,21-23H2,1-3H3,(H,37,41).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 636.19 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133262538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).