(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C27H35Cl2N3O4S — CID 125061865

IUPAC(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O4S/c1-18-9-8-10-19(2)26(18)32(37(4,35)36)17-25(33)31(16-21-13-14-22(28)15-24(21)29)20(3)27(34)30-23-11-6-5-7-12-23/h8-10,13-15,20,23H,5-7,11-12,16-17H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyXGNBOVQYCZJTRS-HXUWFJFHSA-N
MW568.57 g/mol
LogP5.24
Rot. Bonds9

About (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125061865) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125061865
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Name(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O4S/c1-18-9-8-10-19(2)26(18)32(37(4,35)36)17-25(33)31(16-21-13-14-22(28)15-24(21)29)20(3)27(34)30-23-11-6-5-7-12-23/h8-10,13-15,20,23H,5-7,11-12,16-17H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyXGNBOVQYCZJTRS-HXUWFJFHSA-N
XLogP5.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261717
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081728
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125052760
N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132637165
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125097572
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125057466
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627690
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132625285
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125052371
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632829
2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628673
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125060512

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125061865) is (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is XGNBOVQYCZJTRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-18-9-8-10-19(2)26(18)32(37(4,35)36)17-25(33)31(16-21-13-14-22(28)15-24(21)29)20(3)27(34)30-23-11-6-5-7-12-23/h8-10,13-15,20,23H,5-7,11-12,16-17H2,1-4H3,(H,30,34)/t20-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 568.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125061865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).