2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline

C10H13BrClNO2S — CID 81281116

IUPAC2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1cc(Cl)ccc1Br
InChIInChI=1S/C10H13BrClNO2S/c1-16(14,15)6-2-5-13-10-7-8(12)3-4-9(10)11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyKRJZPEVHWJVQMI-UHFFFAOYSA-N
MW326.64 g/mol
LogP2.95
Rot. Bonds5

About 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline

2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline (PubChem CID 81281116) has the molecular formula C10H13BrClNO2S and a molecular weight of 326.64 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
PubChem CID81281116
Molecular FormulaC10H13BrClNO2S
Molecular Weight326.64 g/mol
Exact Mass324.95
IUPAC Name2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1cc(Cl)ccc1Br
InChIInChI=1S/C10H13BrClNO2S/c1-16(14,15)6-2-5-13-10-7-8(12)3-4-9(10)11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyKRJZPEVHWJVQMI-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 144745117
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
2-bromo-5-chloro-N-(2-fluoroethyl)aniline
CID 81280084
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
2-bromo-N-(3-ethylsulfonylpropyl)-5-iodoaniline
CID 113356624
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline
CID 63190712
2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112589304
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
CID 169261456

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline (CID 81281116) is 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline is CS(=O)(=O)CCCNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is KRJZPEVHWJVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S/c1-16(14,15)6-2-5-13-10-7-8(12)3-4-9(10)11/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline?
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 326.64 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 81281116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).