(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C22H26BrCl2N3O4S — CID 100707286

IUPAC(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C22H26BrCl2N3O4S/c1-14(2)26-22(30)15(3)27(12-18-19(24)9-6-10-20(18)25)21(29)13-28(33(4,31)32)17-8-5-7-16(23)11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)/t15-/m1/s1
InChIKeyMPRJARCLBLFVRU-OAHLLOKOSA-N
MW579.34 g/mol
LogP4.46
Rot. Bonds9

About (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100707286) has the molecular formula C22H26BrCl2N3O4S and a molecular weight of 579.34 g/mol. Its IUPAC name is (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100707286
Molecular FormulaC22H26BrCl2N3O4S
Molecular Weight579.34 g/mol
Exact Mass577.02
IUPAC Name(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C22H26BrCl2N3O4S/c1-14(2)26-22(30)15(3)27(12-18-19(24)9-6-10-20(18)25)21(29)13-28(33(4,31)32)17-8-5-7-16(23)11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)/t15-/m1/s1
InChIKeyMPRJARCLBLFVRU-OAHLLOKOSA-N
XLogP4.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707254
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707123
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054487
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707191
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685164
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707214
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100708379
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692730
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125050464
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132751844
2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132943468
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132740706

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100707286) is (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MPRJARCLBLFVRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26BrCl2N3O4S/c1-14(2)26-22(30)15(3)27(12-18-19(24)9-6-10-20(18)25)21(29)13-28(33(4,31)32)17-8-5-7-16(23)11-17/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 579.34 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100707286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).