1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine

C13H21N3O4S2 — CID 71192302

IUPAC1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNS(=O)O)CC2)cc1
InChIInChI=1S/C13H21N3O4S2/c1-12-2-4-13(5-3-12)22(19,20)16-10-8-15(9-11-16)7-6-14-21(17)18/h2-5,14H,6-11H2,1H3,(H,17,18)
InChIKeyJWUTVDBZQBLUMC-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.03
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine

1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine (PubChem CID 71192302) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine
PubChem CID71192302
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNS(=O)O)CC2)cc1
InChIInChI=1S/C13H21N3O4S2/c1-12-2-4-13(5-3-12)22(19,20)16-10-8-15(9-11-16)7-6-14-21(17)18/h2-5,14H,6-11H2,1H3,(H,17,18)
InChIKeyJWUTVDBZQBLUMC-UHFFFAOYSA-N
XLogP0.03
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196399
2-ethyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]butanamide
CID 18571803
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18571835
2,6-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571824
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
3,4-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 20933689
N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine (CID 71192302) is 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(CCNS(=O)O)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine?
The InChIKey is JWUTVDBZQBLUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-12-2-4-13(5-3-12)22(19,20)16-10-8-15(9-11-16)7-6-14-21(17)18/h2-5,14H,6-11H2,1H3,(H,17,18).
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine?
1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine has a molecular weight of 347.46 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[2-(sulfinoamino)ethyl]piperazine is sourced from PubChem (CID 71192302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).