1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine

C18H20ClN3O5S — CID 31316820

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20ClN3O5S/c1-27-18-6-5-15(19)11-14(18)13-20-7-9-21(10-8-20)28(25,26)17-4-2-3-16(12-17)22(23)24/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHCBJTVOSFVUXKL-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.76
Rot. Bonds6

About 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine

1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 31316820) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID31316820
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20ClN3O5S/c1-27-18-6-5-15(19)11-14(18)13-20-7-9-21(10-8-20)28(25,26)17-4-2-3-16(12-17)22(23)24/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHCBJTVOSFVUXKL-UHFFFAOYSA-N
XLogP2.76
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-(4-chlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122407
1-(3-chlorophenyl)sulfonyl-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine
CID 8757905
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-[(4-chlorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 37498144
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine (CID 31316820) is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine is COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is HCBJTVOSFVUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-27-18-6-5-15(19)11-14(18)13-20-7-9-21(10-8-20)28(25,26)17-4-2-3-16(12-17)22(23)24/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine?
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 425.89 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 31316820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).