1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine

C14H17N3O4S — CID 122133343

IUPAC1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O4S/c1-2-6-15-7-9-16(10-8-15)22(20,21)12-13-4-3-5-14(11-13)17(18)19/h1,3-5,11H,6-10,12H2
InChIKeyAPXQNZAYAZEQJY-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.68
Rot. Bonds5

About 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine

1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine (PubChem CID 122133343) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine
PubChem CID122133343
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H17N3O4S/c1-2-6-15-7-9-16(10-8-15)22(20,21)12-13-4-3-5-14(11-13)17(18)19/h1,3-5,11H,6-10,12H2
InChIKeyAPXQNZAYAZEQJY-UHFFFAOYSA-N
XLogP0.68
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one
CID 53417712
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
CID 171509282
4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one
CID 167471133
1-[(4-nitrophenyl)methylsulfonyl]azetidine
CID 166173328
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine?
The IUPAC name of 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine (CID 122133343) is 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine.
What is the SMILES notation for 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine?
The canonical SMILES for 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine is C#CCN1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine?
The InChIKey is APXQNZAYAZEQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-2-6-15-7-9-16(10-8-15)22(20,21)12-13-4-3-5-14(11-13)17(18)19/h1,3-5,11H,6-10,12H2.
What are the key properties of 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine?
1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine has a molecular weight of 323.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine is sourced from PubChem (CID 122133343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).