N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide

C23H27Cl2N5O4S — CID 121309879

IUPACN-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide
SMILESCOCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIInChI=1S/C23H27Cl2N5O4S/c1-27(35(3,32)33)17-5-7-21-26-23(18-6-4-16(24)12-19(18)25)20(30(21)13-17)14-28-8-10-29(11-9-28)22(31)15-34-2/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeySWQAUJMELRFWKI-UHFFFAOYSA-N
MW540.47 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide

N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide (PubChem CID 121309879) has the molecular formula C23H27Cl2N5O4S and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide
PubChem CID121309879
Molecular FormulaC23H27Cl2N5O4S
Molecular Weight540.47 g/mol
Exact Mass539.12
IUPAC NameN-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide
SMILESCOCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIInChI=1S/C23H27Cl2N5O4S/c1-27(35(3,32)33)17-5-7-21-26-23(18-6-4-16(24)12-19(18)25)20(30(21)13-17)14-28-8-10-29(11-9-28)22(31)15-34-2/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeySWQAUJMELRFWKI-UHFFFAOYSA-N
XLogP2.99
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide (CID 121309879) is N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide is COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
The InChIKey is SWQAUJMELRFWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O4S/c1-27(35(3,32)33)17-5-7-21-26-23(18-6-4-16(24)12-19(18)25)20(30(21)13-17)14-28-8-10-29(11-9-28)22(31)15-34-2/h4-7,12-13H,8-11,14-15H2,1-3H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide has a molecular weight of 540.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-3-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 121309879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).