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

C26H33Cl2N3O4S — CID 132627690

IUPACN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-17-9-7-10-18(2)25(17)31(36(4,34)35)16-24(32)30(15-21-22(27)13-8-14-23(21)28)19(3)26(33)29-20-11-5-6-12-20/h7-10,13-14,19-20H,5-6,11-12,15-16H2,1-4H3,(H,29,33)
InChIKeyMTSAQXGZCDEOAI-UHFFFAOYSA-N
MW554.54 g/mol
LogP4.85
Rot. Bonds9

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

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132627690) has the molecular formula C26H33Cl2N3O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID132627690
Molecular FormulaC26H33Cl2N3O4S
Molecular Weight554.54 g/mol
Exact Mass553.16
IUPAC NameN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-17-9-7-10-18(2)25(17)31(36(4,34)35)16-24(32)30(15-21-22(27)13-8-14-23(21)28)19(3)26(33)29-20-11-5-6-12-20/h7-10,13-14,19-20H,5-6,11-12,15-16H2,1-4H3,(H,29,33)
InChIKeyMTSAQXGZCDEOAI-UHFFFAOYSA-N
XLogP4.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125057466
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628664
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125097572
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627648
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132625278
N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132634587
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132625308
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081728
2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261717
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100503155
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100503132
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125061865

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132627690) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1cccc(C)c1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is MTSAQXGZCDEOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S/c1-17-9-7-10-18(2)25(17)31(36(4,34)35)16-24(32)30(15-21-22(27)13-8-14-23(21)28)19(3)26(33)29-20-11-5-6-12-20/h7-10,13-14,19-20H,5-6,11-12,15-16H2,1-4H3,(H,29,33).
What are the key properties of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 554.54 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132627690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).