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

C25H27Cl2N7O3S — CID 144747993

IUPACN-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide
SMILES[H]/N=C/C=C(\C=N\[H])C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIInChI=1S/C25H27Cl2N7O3S/c1-31(38(2,36)37)19-4-6-23-30-24(20-5-3-18(26)13-21(20)27)22(34(23)15-19)16-32-9-11-33(12-10-32)25(35)17(14-29)7-8-28/h3-8,13-15,28-29H,9-12,16H2,1-2H3/b17-7+,28-8+,29-14+
InChIKeyJMMPWGCPCSEIMW-YIQFBDJLSA-N
MW576.51 g/mol
LogP3.57
Rot. Bonds8

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

N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide (PubChem CID 144747993) has the molecular formula C25H27Cl2N7O3S and a molecular weight of 576.51 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide
PubChem CID144747993
Molecular FormulaC25H27Cl2N7O3S
Molecular Weight576.51 g/mol
Exact Mass575.13
IUPAC NameN-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide
SMILES[H]/N=C/C=C(\C=N\[H])C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C)S(C)(=O)=O)cn23)CC1
InChIInChI=1S/C25H27Cl2N7O3S/c1-31(38(2,36)37)19-4-6-23-30-24(20-5-3-18(26)13-21(20)27)22(34(23)15-19)16-32-9-11-33(12-10-32)25(35)17(14-29)7-8-28/h3-8,13-15,28-29H,9-12,16H2,1-2H3/b17-7+,28-8+,29-14+
InChIKeyJMMPWGCPCSEIMW-YIQFBDJLSA-N
XLogP3.57
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide (CID 144747993) is N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]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-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide is [H]/N=C/C=C(\C=N\[H])C(=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-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
The InChIKey is JMMPWGCPCSEIMW-YIQFBDJLSA-N. The full InChI is InChI=1S/C25H27Cl2N7O3S/c1-31(38(2,36)37)19-4-6-23-30-24(20-5-3-18(26)13-21(20)27)22(34(23)15-19)16-32-9-11-33(12-10-32)25(35)17(14-29)7-8-28/h3-8,13-15,28-29H,9-12,16H2,1-2H3/b17-7+,28-8+,29-14+.
What are the key properties of N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide?
N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide has a molecular weight of 576.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-3-[[4-[(E)-4-imino-2-methanimidoylbut-2-enoyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 144747993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).