2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline

C14H23N3O2S — CID 43584968

IUPAC2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1N
InChIInChI=1S/C14H23N3O2S/c1-11(2)16-6-8-17(9-7-16)20(18,19)13-5-4-12(3)14(15)10-13/h4-5,10-11H,6-9,15H2,1-3H3
InChIKeyMRFBGOYNEBISCK-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.29
Rot. Bonds3

About 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline

2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline (PubChem CID 43584968) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
PubChem CID43584968
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1N
InChIInChI=1S/C14H23N3O2S/c1-11(2)16-6-8-17(9-7-16)20(18,19)13-5-4-12(3)14(15)10-13/h4-5,10-11H,6-9,15H2,1-3H3
InChIKeyMRFBGOYNEBISCK-UHFFFAOYSA-N
XLogP1.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 54977271
2,4-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43585004
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]ethanamine
CID 43585548
2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 114625187
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(3-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 91823993
2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012319

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline (CID 43584968) is 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline is Cc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1N.
What is the InChIKey of 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
The InChIKey is MRFBGOYNEBISCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(2)16-6-8-17(9-7-16)20(18,19)13-5-4-12(3)14(15)10-13/h4-5,10-11H,6-9,15H2,1-3H3.
What are the key properties of 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline has a molecular weight of 297.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 43584968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).