1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine

C18H21N3O8S2 — CID 19684836

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIInChI=1S/C18H21N3O8S2/c1-28-17-7-6-16(13-18(17)29-2)31(26,27)20-10-8-19(9-11-20)30(24,25)15-5-3-4-14(12-15)21(22)23/h3-7,12-13H,8-11H2,1-2H3
InChIKeyOUNIAEKHNMSARM-UHFFFAOYSA-N
MW471.51 g/mol
LogP1.31
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine

1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 19684836) has the molecular formula C18H21N3O8S2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID19684836
Molecular FormulaC18H21N3O8S2
Molecular Weight471.51 g/mol
Exact Mass471.08
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIInChI=1S/C18H21N3O8S2/c1-28-17-7-6-16(13-18(17)29-2)31(26,27)20-10-8-19(9-11-20)30(24,25)15-5-3-4-14(12-15)21(22)23/h3-7,12-13H,8-11H2,1-2H3
InChIKeyOUNIAEKHNMSARM-UHFFFAOYSA-N
XLogP1.31
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.31
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

1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11375674
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 26436307
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 46652275

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine (CID 19684836) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is OUNIAEKHNMSARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8S2/c1-28-17-7-6-16(13-18(17)29-2)31(26,27)20-10-8-19(9-11-20)30(24,25)15-5-3-4-14(12-15)21(22)23/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine?
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 471.51 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 19684836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).