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

C14H22BrN3O2S — CID 114625187

IUPAC2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H22BrN3O2S/c1-10(2)17-4-6-18(7-5-17)21(19,20)14-9-13(16)12(15)8-11(14)3/h8-10H,4-7,16H2,1-3H3
InChIKeyALQVUEYFWRSPJC-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.05
Rot. Bonds3

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

2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline (PubChem CID 114625187) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
PubChem CID114625187
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H22BrN3O2S/c1-10(2)17-4-6-18(7-5-17)21(19,20)14-9-13(16)12(15)8-11(14)3/h8-10H,4-7,16H2,1-3H3
InChIKeyALQVUEYFWRSPJC-UHFFFAOYSA-N
XLogP2.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.05
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-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 114625488
2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 114625096
2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43584968
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 114626275
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 21210286
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
2,4-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43585004
1-(4-bromo-2-chlorophenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47117988
1-[5-(5-fluoro-3-pyridinyl)-2,4-dimethylphenyl]sulfonyl-4-propan-2-ylpiperazine
CID 171906693
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 114625870
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline (CID 114625187) is 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline is Cc1cc(Br)c(N)cc1S(=O)(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
The InChIKey is ALQVUEYFWRSPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-10(2)17-4-6-18(7-5-17)21(19,20)14-9-13(16)12(15)8-11(14)3/h8-10H,4-7,16H2,1-3H3.
What are the key properties of 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline?
2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline has a molecular weight of 376.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114625187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).