4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide

C11H18N4O4S2 — CID 61125660

IUPAC4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C11H18N4O4S2/c1-9-10(12)3-2-4-11(9)20(16,17)14-5-7-15(8-6-14)21(13,18)19/h2-4H,5-8,12H2,1H3,(H2,13,18,19)
InChIKeyWCNGFYYQWXFXQU-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.91
Rot. Bonds3

About 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide

4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide (PubChem CID 61125660) has the molecular formula C11H18N4O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide
PubChem CID61125660
Molecular FormulaC11H18N4O4S2
Molecular Weight334.42 g/mol
Exact Mass334.08
IUPAC Name4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C11H18N4O4S2/c1-9-10(12)3-2-4-11(9)20(16,17)14-5-7-15(8-6-14)21(13,18)19/h2-4H,5-8,12H2,1H3,(H2,13,18,19)
InChIKeyWCNGFYYQWXFXQU-UHFFFAOYSA-N
XLogP-0.91
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
2-methyl-3-(oxazinan-2-ylsulfonyl)aniline
CID 113375345
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-(3-amino-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43096916
3-cyclopentylsulfonyl-2-methylaniline
CID 81190403
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66382764
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
2-thiomorpholin-4-ylsulfonylaniline
CID 28786580
3-[1-(3-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469145

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide?
The IUPAC name of 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide (CID 61125660) is 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide is Cc1c(N)cccc1S(=O)(=O)N1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide?
The InChIKey is WCNGFYYQWXFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S2/c1-9-10(12)3-2-4-11(9)20(16,17)14-5-7-15(8-6-14)21(13,18)19/h2-4H,5-8,12H2,1H3,(H2,13,18,19).
What are the key properties of 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide?
4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide has a molecular weight of 334.42 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide is sourced from PubChem (CID 61125660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).