2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

C13H19BrClN3O2S — CID 114542755

IUPAC2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC(C)N1C
InChIInChI=1S/C13H19BrClN3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)12-5-10(15)4-11(16)13(12)14/h4-5,8-9H,6-7,16H2,1-3H3
InChIKeyKMHGMCQMPAUXCZ-UHFFFAOYSA-N
MW396.74 g/mol
LogP2.40
Rot. Bonds2

About 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (PubChem CID 114542755) has the molecular formula C13H19BrClN3O2S and a molecular weight of 396.74 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
PubChem CID114542755
Molecular FormulaC13H19BrClN3O2S
Molecular Weight396.74 g/mol
Exact Mass395.01
IUPAC Name2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC(C)N1C
InChIInChI=1S/C13H19BrClN3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)12-5-10(15)4-11(16)13(12)14/h4-5,8-9H,6-7,16H2,1-3H3
InChIKeyKMHGMCQMPAUXCZ-UHFFFAOYSA-N
XLogP2.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 52.40
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

[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylazetidin-3-yl]methanol
CID 107213103
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677561
1-[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964793
2-bromo-5-chloro-3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylaniline
CID 63605231
2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 62957756
2-bromo-5-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 62955662
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62957606
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (CID 114542755) is 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is CC1CN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC(C)N1C.
What is the InChIKey of 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is KMHGMCQMPAUXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN3O2S/c1-8-6-18(7-9(2)17(8)3)21(19,20)12-5-10(15)4-11(16)13(12)14/h4-5,8-9H,6-7,16H2,1-3H3.
What are the key properties of 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline has a molecular weight of 396.74 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114542755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).