6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine

C31H28ClN5O5S — CID 91635551

IUPAC6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn34)CC2)cc1
InChIInChI=1S/C31H28ClN5O5S/c1-42-27-10-12-28(13-11-27)43(40,41)35-17-15-34(16-18-35)21-29-31(22-5-8-26(9-6-22)37(38)39)33-30-14-7-24(20-36(29)30)23-3-2-4-25(32)19-23/h2-14,19-20H,15-18,21H2,1H3
InChIKeyDSGICYKSWDMAOG-UHFFFAOYSA-N
MW618.12 g/mol
LogP5.74
Rot. Bonds8

About 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine

6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine (PubChem CID 91635551) has the molecular formula C31H28ClN5O5S and a molecular weight of 618.12 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
PubChem CID91635551
Molecular FormulaC31H28ClN5O5S
Molecular Weight618.12 g/mol
Exact Mass617.15
IUPAC Name6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn34)CC2)cc1
InChIInChI=1S/C31H28ClN5O5S/c1-42-27-10-12-28(13-11-27)43(40,41)35-17-15-34(16-18-35)21-29-31(22-5-8-26(9-6-22)37(38)39)33-30-14-7-24(20-36(29)30)23-3-2-4-25(32)19-23/h2-14,19-20H,15-18,21H2,1H3
InChIKeyDSGICYKSWDMAOG-UHFFFAOYSA-N
XLogP5.74
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.12
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine
CID 83275417
[4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone
CID 83290102
(4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83275123
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-(3-methoxyphenyl)-6-phenylimidazo[1,2-a]pyridine
CID 46114559
3-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 83275577
[4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 83279108
5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 42666953
methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate
CID 91634339
[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 83275121
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
[4-[[2-(4-chlorophenyl)-6-(3-ethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 91635942
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The IUPAC name of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine (CID 91635551) is 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine is COc1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4ccc(-c5cccc(Cl)c5)cn34)CC2)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
The InChIKey is DSGICYKSWDMAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O5S/c1-42-27-10-12-28(13-11-27)43(40,41)35-17-15-34(16-18-35)21-29-31(22-5-8-26(9-6-22)37(38)39)33-30-14-7-24(20-36(29)30)23-3-2-4-25(32)19-23/h2-14,19-20H,15-18,21H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine?
6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine has a molecular weight of 618.12 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 91635551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).