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

C14H20BrClN2O2S — CID 62957606

IUPAC2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
SMILESCCCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC1
InChIInChI=1S/C14H20BrClN2O2S/c1-2-3-10-4-6-18(7-5-10)21(19,20)13-9-11(16)8-12(17)14(13)15/h8-10H,2-7,17H2,1H3
InChIKeyAVFADXFQPVQZMM-UHFFFAOYSA-N
MW395.75 g/mol
LogP3.89
Rot. Bonds4

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

2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline (PubChem CID 62957606) has the molecular formula C14H20BrClN2O2S and a molecular weight of 395.75 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
PubChem CID62957606
Molecular FormulaC14H20BrClN2O2S
Molecular Weight395.75 g/mol
Exact Mass394.01
IUPAC Name2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
SMILESCCCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC1
InChIInChI=1S/C14H20BrClN2O2S/c1-2-3-10-4-6-18(7-5-10)21(19,20)13-9-11(16)8-12(17)14(13)15/h8-10H,2-7,17H2,1H3
InChIKeyAVFADXFQPVQZMM-UHFFFAOYSA-N
XLogP3.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964793
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677561
[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylazetidin-3-yl]methanol
CID 107213103
2-bromo-5-chloro-3-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 62955663
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-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
2-bromo-5-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 62955662

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline (CID 62957606) is 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline is CCCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC1.
What is the InChIKey of 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline?
The InChIKey is AVFADXFQPVQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O2S/c1-2-3-10-4-6-18(7-5-10)21(19,20)13-9-11(16)8-12(17)14(13)15/h8-10H,2-7,17H2,1H3.
What are the key properties of 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline?
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline has a molecular weight of 395.75 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 62957606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).