1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine

C14H21N5O2S — CID 169325580

IUPAC1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine
SMILESCC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1N=[N+]=[N-]
InChIInChI=1S/C14H21N5O2S/c1-11(2)22(20,21)14-5-4-12(10-13(14)16-17-15)19-8-6-18(3)7-9-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGTJMIJCJTNQVLV-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine

1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine (PubChem CID 169325580) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine
PubChem CID169325580
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine
SMILESCC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1N=[N+]=[N-]
InChIInChI=1S/C14H21N5O2S/c1-11(2)22(20,21)14-5-4-12(10-13(14)16-17-15)19-8-6-18(3)7-9-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGTJMIJCJTNQVLV-UHFFFAOYSA-N
XLogP2.56
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]guanidine
CID 168603786
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
CID 169362567
2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
CID 169368298
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
2-[(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)hydrazinylidene]propanedinitrile
CID 169340570
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
N-(5-morpholin-4-yl-2-propan-2-ylsulfonylphenyl)formamide
CID 168652539
5-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)furan-2-carbaldehyde
CID 169334804
[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
CID 139564494
2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione
CID 168518036

Frequently Asked Questions

What is the IUPAC name of 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine?
The IUPAC name of 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine (CID 169325580) is 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine?
The canonical SMILES for 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine is CC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1N=[N+]=[N-].
What is the InChIKey of 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine?
The InChIKey is GTJMIJCJTNQVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-11(2)22(20,21)14-5-4-12(10-13(14)16-17-15)19-8-6-18(3)7-9-19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine?
1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine has a molecular weight of 323.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azido-4-propan-2-ylsulfonylphenyl)-4-methylpiperazine is sourced from PubChem (CID 169325580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).