4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

C21H21ClN4O4S2 — CID 30463630

IUPAC4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c1-15-2-7-18(26(27)28)12-20(15)32(29,30)25-10-8-24(9-11-25)13-21-23-19(14-31-21)16-3-5-17(22)6-4-16/h2-7,12,14H,8-11,13H2,1H3
InChIKeyKIQNADHQVUDVDC-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.19
Rot. Bonds6

About 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 30463630) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
PubChem CID30463630
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c1-15-2-7-18(26(27)28)12-20(15)32(29,30)25-10-8-24(9-11-25)13-21-23-19(14-31-21)16-3-5-17(22)6-4-16/h2-7,12,14H,8-11,13H2,1H3
InChIKeyKIQNADHQVUDVDC-UHFFFAOYSA-N
XLogP4.19
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 30463531
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463647
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463674
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463720
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(furan-2-yl)-1,3-thiazole
CID 30463806
4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
CID 63332999
2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 27178275
4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107488
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901874

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (CID 30463630) is 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is KIQNADHQVUDVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c1-15-2-7-18(26(27)28)12-20(15)32(29,30)25-10-8-24(9-11-25)13-21-23-19(14-31-21)16-3-5-17(22)6-4-16/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 493.01 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 30463630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).