(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H32Cl2FN3O4S — CID 100510998

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32Cl2FN3O4S/c1-23(2)37-33(41)31(19-24-11-5-3-6-12-24)38(21-25-13-9-10-16-29(25)36)32(40)22-39(30-20-26(34)17-18-28(30)35)44(42,43)27-14-7-4-8-15-27/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,37,41)/t31-/m0/s1
InChIKeyUHBLPQLIMCYORQ-HKBQPEDESA-N
MW656.61 g/mol
LogP6.49
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100510998) has the molecular formula C33H32Cl2FN3O4S and a molecular weight of 656.61 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100510998
Molecular FormulaC33H32Cl2FN3O4S
Molecular Weight656.61 g/mol
Exact Mass655.15
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32Cl2FN3O4S/c1-23(2)37-33(41)31(19-24-11-5-3-6-12-24)38(21-25-13-9-10-16-29(25)36)32(40)22-39(30-20-26(34)17-18-28(30)35)44(42,43)27-14-7-4-8-15-27/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,37,41)/t31-/m0/s1
InChIKeyUHBLPQLIMCYORQ-HKBQPEDESA-N
XLogP6.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262505
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508021
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100507803
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262384
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100507615
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065189
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262538
N-butan-2-yl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234007
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631137
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067926
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150774
(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100510998) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is UHBLPQLIMCYORQ-HKBQPEDESA-N. The full InChI is InChI=1S/C33H32Cl2FN3O4S/c1-23(2)37-33(41)31(19-24-11-5-3-6-12-24)38(21-25-13-9-10-16-29(25)36)32(40)22-39(30-20-26(34)17-18-28(30)35)44(42,43)27-14-7-4-8-15-27/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,37,41)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 656.61 g/mol, XLogP of 6.49, 12 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)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100510998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).